5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

C28H41N7O — CID 134163777

IUPAC5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C28H41N7O/c1-3-4-11-30-28-31-17-25-23-10-7-21(18-34-14-12-33(2)13-15-34)16-24(23)27(36)35(26(25)32-28)19-20-5-8-22(29)9-6-20/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19,29H2,1-2H3,(H,30,31,32)
InChIKeyHQYUMHZMFPEZRK-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.42
Rot. Bonds8

About 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one

5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163777) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163777
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C28H41N7O/c1-3-4-11-30-28-31-17-25-23-10-7-21(18-34-14-12-33(2)13-15-34)16-24(23)27(36)35(26(25)32-28)19-20-5-8-22(29)9-6-20/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19,29H2,1-2H3,(H,30,31,32)
InChIKeyHQYUMHZMFPEZRK-UHFFFAOYSA-N
XLogP3.42
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one (CID 134163777) is 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is CCCCNc1ncc2c3ccc(CN4CCN(C)CC4)cc3c(=O)n(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is HQYUMHZMFPEZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-3-4-11-30-28-31-17-25-23-10-7-21(18-34-14-12-33(2)13-15-34)16-24(23)27(36)35(26(25)32-28)19-20-5-8-22(29)9-6-20/h7,10,16-17,20,22H,3-6,8-9,11-15,18-19,29H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one?
5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 491.68 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminocyclohexyl)methyl]-3-(butylamino)-8-[(4-methylpiperazin-1-yl)methyl]pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).