1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone

C30H30BrClN4O2 — CID 18715123

About 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone (PubChem CID 18715123) has the molecular formula C30H30BrClN4O2 and a molecular weight of 593.95 g/mol. Its IUPAC name is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone
• PubChem CID: 18715123
• Molecular Formula: C30H30BrClN4O2
• Molecular Weight: 593.95 g/mol
• Exact Mass: 592.12
• IUPAC Name: 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone
• SMILES: O=C(Cc1ccnc(N2CCOCC2)c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
• InChI: InChI=1S/C30H30BrClN4O2/c31-24-17-23-2-1-22-18-25(32)3-4-26(22)29(30(23)34-19-24)21-6-9-36(10-7-21)28(37)16-20-5-8-33-27(15-20)35-11-13-38-14-12-35/h3-5,8,15,17-19H,1-2,6-7,9-14,16H2
• InChIKey: JJAMBQPZRFILHU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone?

The IUPAC name of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone (CID 18715123) is 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone.

What is the SMILES notation for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone?

The canonical SMILES for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone is O=C(Cc1ccnc(N2CCOCC2)c1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1.

What is the InChIKey of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone?

The InChIKey is JJAMBQPZRFILHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrClN4O2/c31-24-17-23-2-1-22-18-25(32)3-4-26(22)29(30(23)34-19-24)21-6-9-36(10-7-21)28(37)16-20-5-8-33-27(15-20)35-11-13-38-14-12-35/h3-5,8,15,17-19H,1-2,6-7,9-14,16H2.

What are the key properties of 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone?

1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone has a molecular weight of 593.95 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-(2-morpholin-4-yl-4-pyridinyl)ethanone is sourced from PubChem (CID 18715123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).