13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C45H39Cl2N5O3 — CID 162070551

About 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 162070551) has the molecular formula C45H39Cl2N5O3 and a molecular weight of 768.75 g/mol. Its IUPAC name is 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

• Compound Name: 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• PubChem CID: 162070551
• Molecular Formula: C45H39Cl2N5O3
• Molecular Weight: 768.75 g/mol
• Exact Mass: 767.24
• IUPAC Name: 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
• SMILES: O=C1Cc2cccnc2C(=C2CCN(C(=O)Cc3cccnc3)CC2)c2ccc(Cl)cc21.O=C1Cc2cccnc2C(=C2CCNCC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C26H22ClN3O2.C19H17ClN2O/c27-20-5-6-21-22(15-20)23(31)14-19-4-2-10-29-26(19)25(21)18-7-11-30(12-8-18)24(32)13-17-3-1-9-28-16-17;20-14-3-4-15-16(11-14)17(23)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-6,9-10,15-16H,7-8,11-14H2;1-4,7,11,21H,5-6,8-10H2
• InChIKey: ZBACZAUBARNIOC-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.75
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?

The IUPAC name of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 162070551) is 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

What is the SMILES notation for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?

The canonical SMILES for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is O=C1Cc2cccnc2C(=C2CCN(C(=O)Cc3cccnc3)CC2)c2ccc(Cl)cc21.O=C1Cc2cccnc2C(=C2CCNCC2)c2ccc(Cl)cc21.

What is the InChIKey of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?

The InChIKey is ZBACZAUBARNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2.C19H17ClN2O/c27-20-5-6-21-22(15-20)23(31)14-19-4-2-10-29-26(19)25(21)18-7-11-30(12-8-18)24(32)13-17-3-1-9-28-16-17;20-14-3-4-15-16(11-14)17(23)10-13-2-1-7-22-19(13)18(15)12-5-8-21-9-6-12/h1-6,9-10,15-16H,7-8,11-14H2;1-4,7,11,21H,5-6,8-10H2.

What are the key properties of 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?

13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 768.75 g/mol, XLogP of 8.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one;13-chloro-2-[1-(2-pyridin-3-ylacetyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 162070551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).