1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H36ClN7O — CID 162382888

About 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162382888) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 162382888
• Molecular Formula: C30H36ClN7O
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.27
• IUPAC Name: 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)CC1
• InChI: InChI=1S/C30H36ClN7O/c1-4-27(39)36-15-17-37(18-16-36)29-23-11-13-35(26-10-6-8-21-7-5-9-24(31)28(21)26)14-12-25(23)32-30(33-29)38-19-22(20-38)34(2)3/h4-10,22H,1,11-20H2,2-3H3
• InChIKey: QFKVNEJNJMQMSD-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 59.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 162382888) is 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)CC3)CC1.

What is the InChIKey of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QFKVNEJNJMQMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O/c1-4-27(39)36-15-17-37(18-16-36)29-23-11-13-35(26-10-6-8-21-7-5-9-24(31)28(21)26)14-12-25(23)32-30(33-29)38-19-22(20-38)34(2)3/h4-10,22H,1,11-20H2,2-3H3.

What are the key properties of 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 546.12 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(8-chloronaphthalen-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).