12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

C31H31Cl2N7O3 — CID 165158619

About 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one

12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (PubChem CID 165158619) has the molecular formula C31H31Cl2N7O3 and a molecular weight of 620.54 g/mol. Its IUPAC name is 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

Molecular Properties

• Compound Name: 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• PubChem CID: 165158619
• Molecular Formula: C31H31Cl2N7O3
• Molecular Weight: 620.54 g/mol
• Exact Mass: 619.19
• IUPAC Name: 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5Cl)c(Cl)c(c34)NCCC2C1
• InChI: InChI=1S/C31H31Cl2N7O3/c1-5-21(42)38-13-14-39-18(15-38)10-12-35-26-23-29(39)37-31(43)40(28-17(4)9-11-34-25(28)16(2)3)30(23)36-27(24(26)33)22-19(32)7-6-8-20(22)41/h5-9,11,16,18,35,41H,1,10,12-15H2,2-4H3
• InChIKey: YITRJBYZAVTCMP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The IUPAC name of 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one (CID 165158619) is 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one.

What is the SMILES notation for 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The canonical SMILES for 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5Cl)c(Cl)c(c34)NCCC2C1.

What is the InChIKey of 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

The InChIKey is YITRJBYZAVTCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N7O3/c1-5-21(42)38-13-14-39-18(15-38)10-12-35-26-23-29(39)37-31(43)40(28-17(4)9-11-34-25(28)16(2)3)30(23)36-27(24(26)33)22-19(32)7-6-8-20(22)41/h5-9,11,16,18,35,41H,1,10,12-15H2,2-4H3.

What are the key properties of 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one?

12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one has a molecular weight of 620.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-13-(2-chloro-6-hydroxyphenyl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,14,16,18-hexazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14-tetraen-17-one is sourced from PubChem (CID 165158619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).