4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline

C28H27ClN6O — CID 137077609

About 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline

4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline (PubChem CID 137077609) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
• PubChem CID: 137077609
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H27ClN6O/c1-33(2)20-10-5-17(6-11-20)26-24-25(32-28-30-16-31-35(26)28)22-15-19(29)9-14-23(22)36-27(24)18-7-12-21(13-8-18)34(3)4/h5-16,26-27H,1-4H3,(H,30,31,32)/t26-,27+/m0/s1
• InChIKey: NIGMSEUDNZEIBF-RRPNLBNLSA-N
• XLogP: 5.62
• TPSA: 58.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline (CID 137077609) is 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2C3=C(Nc4ncnn42)c2cc(Cl)ccc2O[C@@H]3c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?

The InChIKey is NIGMSEUDNZEIBF-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-33(2)20-10-5-17(6-11-20)26-24-25(32-28-30-16-31-35(26)28)22-15-19(29)9-14-23(22)36-27(24)18-7-12-21(13-8-18)34(3)4/h5-16,26-27H,1-4H3,(H,30,31,32)/t26-,27+/m0/s1.

What are the key properties of 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline?

4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline has a molecular weight of 499.02 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9R,11S)-4-chloro-9-[4-(dimethylamino)phenyl]-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-11-yl]-N,N-dimethylaniline is sourced from PubChem (CID 137077609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).