formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C31H46N6O8 — CID 160841030

IUPACformic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCC(C)CCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.O=CO.O=CO.O=CO
InChIInChI=1S/C28H40N6O2.3CH2O2/c1-19(2)10-11-29-28-30-17-25-23-9-4-20(18-33-14-12-32(3)13-15-33)16-24(23)27(36)34(26(25)31-28)21-5-7-22(35)8-6-21;3*2-1-3/h4,9,16-17,19,21-22,35H,5-8,10-15,18H2,1-3H3,(H,29,30,31);3*1H,(H,2,3)
InChIKeySIALVNPABWJLDB-UHFFFAOYSA-N
MW630.74 g/mol
LogP2.73
Rot. Bonds7

About formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 160841030) has the molecular formula C31H46N6O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Nameformic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID160841030
Molecular FormulaC31H46N6O8
Molecular Weight630.74 g/mol
Exact Mass630.34
IUPAC Nameformic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCC(C)CCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.O=CO.O=CO.O=CO
InChIInChI=1S/C28H40N6O2.3CH2O2/c1-19(2)10-11-29-28-30-17-25-23-9-4-20(18-33-14-12-32(3)13-15-33)16-24(23)27(36)34(26(25)31-28)21-5-7-22(35)8-6-21;3*2-1-3/h4,9,16-17,19,21-22,35H,5-8,10-15,18H2,1-3H3,(H,29,30,31);3*1H,(H,2,3)
InChIKeySIALVNPABWJLDB-UHFFFAOYSA-N
XLogP2.73
TPSA198.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 160841030) is formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CC(C)CCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(C3CCC(O)CC3)c2n1.O=CO.O=CO.O=CO.
What is the InChIKey of formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is SIALVNPABWJLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2.3CH2O2/c1-19(2)10-11-29-28-30-17-25-23-9-4-20(18-33-14-12-32(3)13-15-33)16-24(23)27(36)34(26(25)31-28)21-5-7-22(35)8-6-21;3*2-1-3/h4,9,16-17,19,21-22,35H,5-8,10-15,18H2,1-3H3,(H,29,30,31);3*1H,(H,2,3).
What are the key properties of formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 630.74 g/mol, XLogP of 2.73, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(4-hydroxycyclohexyl)-3-(3-methylbutylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 160841030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).