9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one

C31H28ClF6N6O4+ — CID 168823787

About 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one

9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one (PubChem CID 168823787) has the molecular formula C31H28ClF6N6O4+ and a molecular weight of 698.04 g/mol. Its IUPAC name is 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one.

Molecular Properties

• Compound Name: 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one
• PubChem CID: 168823787
• Molecular Formula: C31H28ClF6N6O4+
• Molecular Weight: 698.04 g/mol
• Exact Mass: 697.18
• IUPAC Name: 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-[n+]2c(C(F)(F)F)oc(C(F)(F)F)c2CO4)[C@@H](C)C1
• InChI: InChI=1S/C31H28ClF6N6O4/c1-6-20(45)41-9-10-42(16(5)12-41)27-17-11-18(32)24-25(47-13-19-26(30(33,34)35)48-28(43(19)24)31(36,37)38)23(17)44(29(46)40-27)22-15(4)7-8-39-21(22)14(2)3/h6-8,11,14,16H,1,9-10,12-13H2,2-5H3/q+1/t16-/m0/s1
• InChIKey: JRIGWGRUPYDLEV-INIZCTEOSA-N
• XLogP: 5.89
• TPSA: 97.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.04
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one?

The IUPAC name of 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one (CID 168823787) is 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one.

What is the SMILES notation for 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one?

The canonical SMILES for 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3c4c(c(Cl)cc23)-[n+]2c(C(F)(F)F)oc(C(F)(F)F)c2CO4)[C@@H](C)C1.

What is the InChIKey of 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one?

The InChIKey is JRIGWGRUPYDLEV-INIZCTEOSA-N. The full InChI is InChI=1S/C31H28ClF6N6O4/c1-6-20(45)41-9-10-42(16(5)12-41)27-17-11-18(32)24-25(47-13-19-26(30(33,34)35)48-28(43(19)24)31(36,37)38)23(17)44(29(46)40-27)22-15(4)7-8-39-21(22)14(2)3/h6-8,11,14,16H,1,9-10,12-13H2,2-5H3/q+1/t16-/m0/s1.

What are the key properties of 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one?

9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one has a molecular weight of 698.04 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-3-(4-methyl-2-propan-2-yl-3-pyridinyl)-6-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-12,14-bis(trifluoromethyl)-13,17-dioxa-3,5-diaza-11-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,5,7,9,11,14-hexaen-4-one is sourced from PubChem (CID 168823787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).