(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C35H39ClN6O3 — CID 156519748

About (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156519748) has the molecular formula C35H39ClN6O3 and a molecular weight of 627.19 g/mol. Its IUPAC name is (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156519748
• Molecular Formula: C35H39ClN6O3
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.28
• IUPAC Name: (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6ccccc56)c(Cl)cc24)OC[C@@H]3CN2CCN(C)CC2)C[C@H]1C
• InChI: InChI=1S/C35H39ClN6O3/c1-5-30(43)40-18-23(3)41(19-22(40)2)34-28-17-29(36)31(27-12-8-10-24-9-6-7-11-26(24)27)33-32(28)42(35(44)37-34)25(21-45-33)20-39-15-13-38(4)14-16-39/h5-12,17,22-23,25H,1,13-16,18-21H2,2-4H3/t22-,23+,25+/m1/s1
• InChIKey: GZUBBEVFVSRTAC-CUYJMHBOSA-N
• XLogP: 4.66
• TPSA: 74.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156519748) is (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cccc6ccccc56)c(Cl)cc24)OC[C@@H]3CN2CCN(C)CC2)C[C@H]1C.

What is the InChIKey of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is GZUBBEVFVSRTAC-CUYJMHBOSA-N. The full InChI is InChI=1S/C35H39ClN6O3/c1-5-30(43)40-18-23(3)41(19-22(40)2)34-28-17-29(36)31(27-12-8-10-24-9-6-7-11-26(24)27)33-32(28)42(35(44)37-34)25(21-45-33)20-39-15-13-38(4)14-16-39/h5-12,17,22-23,25H,1,13-16,18-21H2,2-4H3/t22-,23+,25+/m1/s1.

What are the key properties of (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 627.19 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-naphthalen-1-yl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156519748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).