(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C34H38N8O2 — CID 163476650

IUPAC(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-c2cnn(CC(C)C)c2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1
InChIInChI=1S/C34H38N8O2/c1-21(2)18-41-19-25(16-38-41)26-10-9-22(3)13-27(26)28-15-32(43)42(20-36-28)31-8-6-7-23(4)34(44)39-30-17-37-40(5)33(30)24-11-12-35-29(31)14-24/h9-17,19-21,23,31H,6-8,18H2,1-5H3,(H,39,44)/t23-,31+/m1/s1
InChIKeyCAZSINSYGQIYNU-IPBJYNAHSA-N
MW590.73 g/mol
LogP5.88
Rot. Bonds5

About (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 163476650) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID163476650
Molecular FormulaC34H38N8O2
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC Name(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCc1ccc(-c2cnn(CC(C)C)c2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1
InChIInChI=1S/C34H38N8O2/c1-21(2)18-41-19-25(16-38-41)26-10-9-22(3)13-27(26)28-15-32(43)42(20-36-28)31-8-6-7-23(4)34(44)39-30-17-37-40(5)33(30)24-11-12-35-29(31)14-24/h9-17,19-21,23,31H,6-8,18H2,1-5H3,(H,39,44)/t23-,31+/m1/s1
InChIKeyCAZSINSYGQIYNU-IPBJYNAHSA-N
XLogP5.88
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 163476650) is (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is Cc1ccc(-c2cnn(CC(C)C)c2)c(-c2cc(=O)n([C@H]3CCC[C@@H](C)C(=O)Nc4cnn(C)c4-c4ccnc3c4)cn2)c1.
What is the InChIKey of (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is CAZSINSYGQIYNU-IPBJYNAHSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-21(2)18-41-19-25(16-38-41)26-10-9-22(3)13-27(26)28-15-32(43)42(20-36-28)31-8-6-7-23(4)34(44)39-30-17-37-40(5)33(30)24-11-12-35-29(31)14-24/h9-17,19-21,23,31H,6-8,18H2,1-5H3,(H,39,44)/t23-,31+/m1/s1.
What are the key properties of (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 590.73 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-3,9-dimethyl-13-[4-[5-methyl-2-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]-6-oxopyrimidin-1-yl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 163476650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).