1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate

C86H110N16O11 — CID 159412390

IUPAC1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.NC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.O=C(O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1
InChIInChI=1S/C30H39N5O4.C28H36N6O3.C28H35N5O4/c1-2-39-29(38)21-11-13-34(14-12-21)18-20-5-10-24-25(15-20)28(37)35(22-6-8-23(36)9-7-22)27-26(24)17-32-30(33-27)31-16-19-3-4-19;29-25(36)19-9-11-33(12-10-19)16-18-3-8-22-23(13-18)27(37)34(20-4-6-21(35)7-5-20)26-24(22)15-31-28(32-26)30-14-17-1-2-17;34-21-6-4-20(5-7-21)33-25-24(15-30-28(31-25)29-14-17-1-2-17)22-8-3-18(13-23(22)26(33)35)16-32-11-9-19(10-12-32)27(36)37/h5,10,15,17,19,21-23,36H,2-4,6-9,11-14,16,18H2,1H3,(H,31,32,33);3,8,13,15,17,19-21,35H,1-2,4-7,9-12,14,16H2,(H2,29,36)(H,30,31,32);3,8,13,15,17,19-21,34H,1-2,4-7,9-12,14,16H2,(H,36,37)(H,29,30,31)
InChIKeyLOSUDZYSEHOPLS-UHFFFAOYSA-N
MW1543.93 g/mol
LogP10.50
Rot. Bonds22

About 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate

1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate (PubChem CID 159412390) has the molecular formula C86H110N16O11 and a molecular weight of 1543.93 g/mol. Its IUPAC name is 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate
PubChem CID159412390
Molecular FormulaC86H110N16O11
Molecular Weight1543.93 g/mol
Exact Mass1542.85
IUPAC Name1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.NC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.O=C(O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1
InChIInChI=1S/C30H39N5O4.C28H36N6O3.C28H35N5O4/c1-2-39-29(38)21-11-13-34(14-12-21)18-20-5-10-24-25(15-20)28(37)35(22-6-8-23(36)9-7-22)27-26(24)17-32-30(33-27)31-16-19-3-4-19;29-25(36)19-9-11-33(12-10-19)16-18-3-8-22-23(13-18)27(37)34(20-4-6-21(35)7-5-20)26-24(22)15-31-28(32-26)30-14-17-1-2-17;34-21-6-4-20(5-7-21)33-25-24(15-30-28(31-25)29-14-17-1-2-17)22-8-3-18(13-23(22)26(33)35)16-32-11-9-19(10-12-32)27(36)37/h5,10,15,17,19,21-23,36H,2-4,6-9,11-14,16,18H2,1H3,(H,31,32,33);3,8,13,15,17,19-21,35H,1-2,4-7,9-12,14,16H2,(H2,29,36)(H,30,31,32);3,8,13,15,17,19-21,34H,1-2,4-7,9-12,14,16H2,(H,36,37)(H,29,30,31)
InChIKeyLOSUDZYSEHOPLS-UHFFFAOYSA-N
XLogP10.50
TPSA356.53 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001543.93
LogP ≤ 510.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163831
8-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163980
3-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 166723890
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
3-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163784
3-[4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 134163912
3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163778
formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 160841030
3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163785
[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504140
3-(butylamino)-5-(4-hydroxycyclohexyl)-8-(piperazin-1-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one;3-(cyclopropylmethylamino)-8-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one;3-(cyclopropylmethylamino)-8-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one;3-(cyclopropylmethylamino)-8-[(4-ethylpiperazin-1-yl)methyl]-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one;3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(morpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
CID 159610094
3-(butylamino)-5-(4-hydroxycyclohexyl)-8-[4-(oxetan-3-yl)piperazin-1-yl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163804

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate (CID 159412390) is 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.NC(=O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.O=C(O)C1CCN(Cc2ccc3c(c2)c(=O)n(C2CCC(O)CC2)c2nc(NCC4CC4)ncc32)CC1.
What is the InChIKey of 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate?
The InChIKey is LOSUDZYSEHOPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4.C28H36N6O3.C28H35N5O4/c1-2-39-29(38)21-11-13-34(14-12-21)18-20-5-10-24-25(15-20)28(37)35(22-6-8-23(36)9-7-22)27-26(24)17-32-30(33-27)31-16-19-3-4-19;29-25(36)19-9-11-33(12-10-19)16-18-3-8-22-23(13-18)27(37)34(20-4-6-21(35)7-5-20)26-24(22)15-31-28(32-26)30-14-17-1-2-17;34-21-6-4-20(5-7-21)33-25-24(15-30-28(31-25)29-14-17-1-2-17)22-8-3-18(13-23(22)26(33)35)16-32-11-9-19(10-12-32)27(36)37/h5,10,15,17,19,21-23,36H,2-4,6-9,11-14,16,18H2,1H3,(H,31,32,33);3,8,13,15,17,19-21,35H,1-2,4-7,9-12,14,16H2,(H2,29,36)(H,30,31,32);3,8,13,15,17,19-21,34H,1-2,4-7,9-12,14,16H2,(H,36,37)(H,29,30,31).
What are the key properties of 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate?
1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate has a molecular weight of 1543.93 g/mol, XLogP of 10.50, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxamide;1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-6-oxopyrimido[4,5-c]isoquinolin-8-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 159412390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).