(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H25N5O — CID 136801003

IUPAC(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc2c(c1)C1=C([C@H](c3ccc(C(C)C)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1
InChIInChI=1S/C27H25N5O/c1-16(2)18-7-9-19(10-8-18)26-23-24(21-13-17(3)6-11-22(21)33-26)31-27-29-15-30-32(27)25(23)20-5-4-12-28-14-20/h4-16,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1
InChIKeyHVVUEJNVKJTPPU-FTJBHMTQSA-N
MW435.53 g/mol
LogP5.66
Rot. Bonds3

About (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 136801003) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID136801003
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCc1ccc2c(c1)C1=C([C@H](c3ccc(C(C)C)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1
InChIInChI=1S/C27H25N5O/c1-16(2)18-7-9-19(10-8-18)26-23-24(21-13-17(3)6-11-22(21)33-26)31-27-29-15-30-32(27)25(23)20-5-4-12-28-14-20/h4-16,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1
InChIKeyHVVUEJNVKJTPPU-FTJBHMTQSA-N
XLogP5.66
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Related Compounds

(9R,11R)-9-(4-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800981
9-(3-chlorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3778846
(9S,11S)-9-(3-fluorophenyl)-4-methyl-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136900672
(9R,11S)-9-(4-chlorophenyl)-4-methyl-11-phenyl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136667916
(9S,11R)-9-(4-bromophenyl)-4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2016475
(9S,11S)-4-chloro-9-(3-chlorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2026074
4-chloro-9-(3,4-dimethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 3361850
(9S,11R)-9-(4-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2020019
methyl 4-(4-chloro-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl)benzoate
CID 3553956
(9S,11S)-4-chloro-9-(3-fluorophenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800968
(9S,11R)-4-methyl-9-(4-methylphenyl)-11-thiophen-2-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145866
(9R,11S)-9-(4-ethoxyphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 136800972

Frequently Asked Questions

What is the IUPAC name of (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 136801003) is (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Cc1ccc2c(c1)C1=C([C@H](c3ccc(C(C)C)cc3)O2)[C@@H](c2cccnc2)n2ncnc2N1.
What is the InChIKey of (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is HVVUEJNVKJTPPU-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25N5O/c1-16(2)18-7-9-19(10-8-18)26-23-24(21-13-17(3)6-11-22(21)33-26)31-27-29-15-30-32(27)25(23)20-5-4-12-28-14-20/h4-16,25-26H,1-3H3,(H,29,30,31)/t25-,26+/m1/s1.
What are the key properties of (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
(9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 435.53 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11R)-4-methyl-9-(4-propan-2-ylphenyl)-11-pyridin-3-yl-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 136801003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).