(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

C29H23N7O3 — CID 40969113

IUPAC(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC
InChIInChI=1S/C29H23N7O3/c1-17-23-24(19-9-10-21(37-2)22(15-19)38-3)25-27-32-26(18-11-13-30-14-12-18)34-35(27)16-31-28(25)39-29(23)36(33-17)20-7-5-4-6-8-20/h4-16,24H,1-3H3/t24-/m1/s1
InChIKeyZIBVGALDUFTUEJ-XMMPIXPASA-N
MW517.55 g/mol
LogP4.98
Rot. Bonds5

About (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene

(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (PubChem CID 40969113) has the molecular formula C29H23N7O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.

Molecular Properties

Compound Name(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
PubChem CID40969113
Molecular FormulaC29H23N7O3
Molecular Weight517.55 g/mol
Exact Mass517.19
IUPAC Name(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
SMILESCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC
InChIInChI=1S/C29H23N7O3/c1-17-23-24(19-9-10-21(37-2)22(15-19)38-3)25-27-32-26(18-11-13-30-14-12-18)34-35(27)16-31-28(25)39-29(23)36(33-17)20-7-5-4-6-8-20/h4-16,24H,1-3H3/t24-/m1/s1
InChIKeyZIBVGALDUFTUEJ-XMMPIXPASA-N
XLogP4.98
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene with MolForge

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Related Compounds

(16S)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075735
(16R)-4-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41075733
16-(4-chlorophenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4888627
12-(4-chlorophenyl)-16-(2-methoxyphenyl)-14-methyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4871049
(16R)-12-(3-chlorophenyl)-14-methyl-16-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40991157
(16S)-4-(4-chlorophenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969351
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4545670
4-[(3,4-dimethoxyphenyl)methyl]-14-methyl-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4040285
(16S)-12-(3-chlorophenyl)-14-methyl-16-pyridin-3-yl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 41102174
12-(3-chlorophenyl)-4-(4-methoxyphenyl)-14-methyl-16-pyridin-3-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4901033
(16S)-14-methyl-4-(2-methylphenyl)-12,16-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 40969379
2-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
CID 5100596

Frequently Asked Questions

What is the IUPAC name of (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The IUPAC name of (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene (CID 40969113) is (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene.
What is the SMILES notation for (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The canonical SMILES for (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC.
What is the InChIKey of (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
The InChIKey is ZIBVGALDUFTUEJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H23N7O3/c1-17-23-24(19-9-10-21(37-2)22(15-19)38-3)25-27-32-26(18-11-13-30-14-12-18)34-35(27)16-31-28(25)39-29(23)36(33-17)20-7-5-4-6-8-20/h4-16,24H,1-3H3/t24-/m1/s1.
What are the key properties of (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene?
(16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene has a molecular weight of 517.55 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-16-(3,4-dimethoxyphenyl)-14-methyl-12-phenyl-4-pyridin-4-yl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene is sourced from PubChem (CID 40969113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).