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

C36H43ClN6O3 — CID 167020538

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

(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 167020538) has the molecular formula C36H43ClN6O3 and a molecular weight of 643.23 g/mol. Its IUPAC name is (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 167020538
• Molecular Formula: C36H43ClN6O3
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.31
• IUPAC Name: (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-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(C(=C)c5ccccc5/C=C\C)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)C[C@H]1C
• InChI: InChI=1S/C36H43ClN6O3/c1-7-11-26-12-9-10-13-28(26)25(5)32-30(37)18-29-33-34(32)46-22-27(21-40-16-14-39(6)15-17-40)43(33)36(45)38-35(29)42-20-23(3)41(19-24(42)4)31(44)8-2/h7-13,18,23-24,27H,2,5,14-17,19-22H2,1,3-4,6H3/b11-7-/t23-,24+,27-/m1/s1
• InChIKey: MPUMSEHZNGXDGK-NFSKKGEDSA-N
• XLogP: 4.94
• TPSA: 74.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	4.94
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 (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 167020538) is (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-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 (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-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(C(=C)c5ccccc5/C=C\C)c(Cl)cc24)OC[C@H]3CN2CCN(C)CC2)C[C@H]1C.

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

The InChIKey is MPUMSEHZNGXDGK-NFSKKGEDSA-N. The full InChI is InChI=1S/C36H43ClN6O3/c1-7-11-26-12-9-10-13-28(26)25(5)32-30(37)18-29-33-34(32)46-22-27(21-40-16-14-39(6)15-17-40)43(33)36(45)38-35(29)42-20-23(3)41(19-24(42)4)31(44)8-2/h7-13,18,23-24,27H,2,5,14-17,19-22H2,1,3-4,6H3/b11-7-/t23-,24+,27-/m1/s1.

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

(12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 643.23 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-7-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-[(4-methylpiperazin-1-yl)methyl]-8-[1-[2-[(Z)-prop-1-enyl]phenyl]ethenyl]-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 167020538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).