(5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one

C31H26Cl2N2O2 — CID 46233294

About (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one

(5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one (PubChem CID 46233294) has the molecular formula C31H26Cl2N2O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one
• PubChem CID: 46233294
• Molecular Formula: C31H26Cl2N2O2
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.14
• IUPAC Name: (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one
• SMILES: O=C1C=C(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)/C(=C/c2ccc(Cl)cc2)O1
• InChI: InChI=1S/C31H26Cl2N2O2/c32-25-7-3-20(4-8-25)16-28-24(18-29(36)37-28)19-35-14-11-21(12-15-35)30-27-10-9-26(33)17-23(27)6-5-22-2-1-13-34-31(22)30/h1-4,7-10,13,16-18H,5-6,11-12,14-15,19H2/b28-16-
• InChIKey: IYBBNEKINANDHX-NTFVMDSBSA-N
• XLogP: 6.91
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one?

The IUPAC name of (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one (CID 46233294) is (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one.

What is the SMILES notation for (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one?

The canonical SMILES for (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one is O=C1C=C(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)/C(=C/c2ccc(Cl)cc2)O1.

What is the InChIKey of (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one?

The InChIKey is IYBBNEKINANDHX-NTFVMDSBSA-N. The full InChI is InChI=1S/C31H26Cl2N2O2/c32-25-7-3-20(4-8-25)16-28-24(18-29(36)37-28)19-35-14-11-21(12-15-35)30-27-10-9-26(33)17-23(27)6-5-22-2-1-13-34-31(22)30/h1-4,7-10,13,16-18H,5-6,11-12,14-15,19H2/b28-16-.

What are the key properties of (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one?

(5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one has a molecular weight of 529.47 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]methyl]-5-[(4-chlorophenyl)methylidene]furan-2-one is sourced from PubChem (CID 46233294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).