3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C29H36N6O3 — CID 67339228

About 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 67339228) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• PubChem CID: 67339228
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
• SMILES: COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCC5CCCC=C5C4)ncn3)CC1)C(=O)N2
• InChI: InChI=1S/C29H36N6O3/c1-38-24-6-7-25-21(16-24)9-15-35(29(37)32-25)23-10-13-33(14-11-23)27-17-26(30-19-31-27)28(36)34-12-8-20-4-2-3-5-22(20)18-34/h5-7,16-17,19-20,23H,2-4,8-15,18H2,1H3,(H,32,37)
• InChIKey: KVPRKOOXZBWPRQ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The IUPAC name of 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 67339228) is 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

What is the SMILES notation for 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The canonical SMILES for 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCC5CCCC=C5C4)ncn3)CC1)C(=O)N2.

What is the InChIKey of 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

The InChIKey is KVPRKOOXZBWPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-38-24-6-7-25-21(16-24)9-15-35(29(37)32-25)23-10-13-33(14-11-23)27-17-26(30-19-31-27)28(36)34-12-8-20-4-2-3-5-22(20)18-34/h5-7,16-17,19-20,23H,2-4,8-15,18H2,1H3,(H,32,37).

What are the key properties of 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?

3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 516.65 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 67339228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).