8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one

C28H38N6O2 — CID 134163839

IUPAC8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCN5CCC[C@H]5C4)cc3c(=O)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O2/c1-2-3-12-29-28-30-17-25-23-11-8-20(33-15-14-32-13-4-5-21(32)18-33)16-24(23)27(36)34(26(25)31-28)19-6-9-22(35)10-7-19/h8,11,16-17,19,21-22,35H,2-7,9-10,12-15,18H2,1H3,(H,29,30,31)/t19?,21-,22?/m0/s1
InChIKeyNHHLVFNWQNGPJZ-IRQNMHNUSA-N
MW490.65 g/mol
LogP3.92
Rot. Bonds6

About 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one

8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 134163839) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
PubChem CID134163839
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESCCCCNc1ncc2c3ccc(N4CCN5CCC[C@H]5C4)cc3c(=O)n(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H38N6O2/c1-2-3-12-29-28-30-17-25-23-11-8-20(33-15-14-32-13-4-5-21(32)18-33)16-24(23)27(36)34(26(25)31-28)19-6-9-22(35)10-7-19/h8,11,16-17,19,21-22,35H,2-7,9-10,12-15,18H2,1H3,(H,29,30,31)/t19?,21-,22?/m0/s1
InChIKeyNHHLVFNWQNGPJZ-IRQNMHNUSA-N
XLogP3.92
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.92
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 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one (CID 134163839) is 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one is CCCCNc1ncc2c3ccc(N4CCN5CCC[C@H]5C4)cc3c(=O)n(C3CCC(O)CC3)c2n1.
What is the InChIKey of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is NHHLVFNWQNGPJZ-IRQNMHNUSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-2-3-12-29-28-30-17-25-23-11-8-20(33-15-14-32-13-4-5-21(32)18-33)16-24(23)27(36)34(26(25)31-28)19-6-9-22(35)10-7-19/h8,11,16-17,19,21-22,35H,2-7,9-10,12-15,18H2,1H3,(H,29,30,31)/t19?,21-,22?/m0/s1.
What are the key properties of 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 490.65 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 134163839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).