6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

C33H33ClN6O3 — CID 167038969

IUPAC6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(Cl)cc2-c2cc(=O)n([C@H]3CCC[C@@H](C)C(O)Nc4cnn(C)c4-c4ccnc3c4)cn2)cc1
InChIInChI=1S/C33H33ClN6O3/c1-20-5-4-6-30(28-15-22(13-14-35-28)32-29(38-33(20)42)18-37-39(32)2)40-19-36-27(17-31(40)41)26-16-23(34)9-12-25(26)21-7-10-24(43-3)11-8-21/h7-20,30,33,38,42H,4-6H2,1-3H3/t20-,30+,33?/m1/s1
InChIKeyFLSIVTUMRIZDJK-DTRRUZMCSA-N
MW597.12 g/mol
LogP6.17
Rot. Bonds4

About 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one

6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (PubChem CID 167038969) has the molecular formula C33H33ClN6O3 and a molecular weight of 597.12 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
PubChem CID167038969
Molecular FormulaC33H33ClN6O3
Molecular Weight597.12 g/mol
Exact Mass596.23
IUPAC Name6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one
SMILESCOc1ccc(-c2ccc(Cl)cc2-c2cc(=O)n([C@H]3CCC[C@@H](C)C(O)Nc4cnn(C)c4-c4ccnc3c4)cn2)cc1
InChIInChI=1S/C33H33ClN6O3/c1-20-5-4-6-30(28-15-22(13-14-35-28)32-29(38-33(20)42)18-37-39(32)2)40-19-36-27(17-31(40)41)26-16-23(34)9-12-25(26)21-7-10-24(43-3)11-8-21/h7-20,30,33,38,42H,4-6H2,1-3H3/t20-,30+,33?/m1/s1
InChIKeyFLSIVTUMRIZDJK-DTRRUZMCSA-N
XLogP6.17
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R,13S)-13-[4-[5-chloro-2-[3-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277298
(9R,13S)-13-[4-[5-chloro-2-[4-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277367
(9R,13S)-13-[4-[5-chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118277485
(9R,13S)-13-[4-[5-chloro-2-[3-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118286962
13-[4-[5-Chloro-2-[4-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123668879
13-[4-[5-Chloro-2-[3-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123698567
6-[5-Chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
CID 123771944
13-[4-[5-Chloro-2-[3-(difluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 123796088
4-[3-Chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-(8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl)pyridin-2-one
CID 123841692
13-[4-[5-Chloro-2-[4-(trifluoromethoxy)phenyl]phenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 124035731
(9R,13S)-13-[4-[2-[4-(difluoromethoxy)phenyl]-5-methylphenyl]-6-oxopyrimidin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 147684035
4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyridin-2-one
CID 162596084

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The IUPAC name of 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one (CID 167038969) is 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The canonical SMILES for 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is COc1ccc(-c2ccc(Cl)cc2-c2cc(=O)n([C@H]3CCC[C@@H](C)C(O)Nc4cnn(C)c4-c4ccnc3c4)cn2)cc1.
What is the InChIKey of 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
The InChIKey is FLSIVTUMRIZDJK-DTRRUZMCSA-N. The full InChI is InChI=1S/C33H33ClN6O3/c1-20-5-4-6-30(28-15-22(13-14-35-28)32-29(38-33(20)42)18-37-39(32)2)40-19-36-27(17-31(40)41)26-16-23(34)9-12-25(26)21-7-10-24(43-3)11-8-21/h7-20,30,33,38,42H,4-6H2,1-3H3/t20-,30+,33?/m1/s1.
What are the key properties of 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one?
6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one has a molecular weight of 597.12 g/mol, XLogP of 6.17, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-[(9R,13S)-8-hydroxy-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]pyrimidin-4-one is sourced from PubChem (CID 167038969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).