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

C29H38N6O2 — CID 134163980

About 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

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 (PubChem CID 134163980) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 134163980
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: 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
• SMILES: O=c1c2cc(CN3CCN4CCCC4C3)ccc2c2cnc(NCC3CC3)nc2n1C1CCC(O)CC1
• InChI: InChI=1S/C29H38N6O2/c36-23-8-6-21(7-9-23)35-27-26(16-31-29(32-27)30-15-19-3-4-19)24-10-5-20(14-25(24)28(35)37)17-33-12-13-34-11-1-2-22(34)18-33/h5,10,14,16,19,21-23,36H,1-4,6-9,11-13,15,17-18H2,(H,30,31,32)
• InChIKey: AOEZWLWTJWCDDC-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=c1c2cc(CN3CCN4CCCC4C3)ccc2c2cnc(NCC3CC3)nc2n1C1CCC(O)CC1.

What is the InChIKey of 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?

The InChIKey is AOEZWLWTJWCDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c36-23-8-6-21(7-9-23)35-27-26(16-31-29(32-27)30-15-19-3-4-19)24-10-5-20(14-25(24)28(35)37)17-33-12-13-34-11-1-2-22(34)18-33/h5,10,14,16,19,21-23,36H,1-4,6-9,11-13,15,17-18H2,(H,30,31,32).

What are the key properties of 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?

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 has a molecular weight of 502.66 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 134163980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).