[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate

C29H41N7O3 — CID 138504140

IUPAC[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
SMILESCCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(OC(N)=O)CC3)c2n1
InChIInChI=1S/C29H41N7O3/c1-3-4-11-31-29-32-17-25-23-10-7-21(18-35-14-12-34(2)13-15-35)16-24(23)27(37)36(26(25)33-29)19-20-5-8-22(9-6-20)39-28(30)38/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19H2,1-2H3,(H2,30,38)(H,31,32,33)
InChIKeyRNHBAFICAVLJPJ-UHFFFAOYSA-N
MW535.69 g/mol
LogP3.56
Rot. Bonds9

About [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate

[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate (PubChem CID 138504140) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
PubChem CID138504140
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
SMILESCCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(OC(N)=O)CC3)c2n1
InChIInChI=1S/C29H41N7O3/c1-3-4-11-31-29-32-17-25-23-10-7-21(18-35-14-12-34(2)13-15-35)16-24(23)27(37)36(26(25)33-29)19-20-5-8-22(9-6-20)39-28(30)38/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19H2,1-2H3,(H2,30,38)(H,31,32,33)
InChIKeyRNHBAFICAVLJPJ-UHFFFAOYSA-N
XLogP3.56
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163777
[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504125
tert-butyl 4-[3-(cyclopropylmethylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]piperidine-1-carboxylate
CID 134163908
formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 160841030
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-(2,2-difluorobutylamino)-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163784
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
3-amino-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163778
3-(cyclopropylmethylamino)-5-(4-hydroxycyclohexyl)-8-(thiomorpholin-4-ylmethyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163831
3-[(3-fluorocyclobutyl)amino]-5-(4-hydroxycyclohexyl)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 134163785
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-(cyclopropylmethylamino)-5-(4-methylcyclohexyl)-8-[(4-pyridin-4-ylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
CID 166723890

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?
The IUPAC name of [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate (CID 138504140) is [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?
The canonical SMILES for [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate is CCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(OC(N)=O)CC3)c2n1.
What is the InChIKey of [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?
The InChIKey is RNHBAFICAVLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-3-4-11-31-29-32-17-25-23-10-7-21(18-35-14-12-34(2)13-15-35)16-24(23)27(37)36(26(25)33-29)19-20-5-8-22(9-6-20)39-28(30)38/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19H2,1-2H3,(H2,30,38)(H,31,32,33).
What are the key properties of [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate?
[4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate has a molecular weight of 535.69 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate is sourced from PubChem (CID 138504140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).