(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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

C30H31ClN8O — CID 135192419

IUPAC(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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
SMILESCc1cncn1-c1ccc(Cl)cc1C1=CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)C=N1
InChIInChI=1S/C30H31ClN8O/c1-19-5-4-6-28(25-13-21(9-11-33-25)29-26(36-30(19)40)16-35-37(29)3)38-12-10-24(34-18-38)23-14-22(31)7-8-27(23)39-17-32-15-20(39)2/h7-11,13-19,28H,4-6,12H2,1-3H3,(H,36,40)/t19-,28+/m1/s1
InChIKeyJAUSHEJPPKYDAO-GDJIYFAZSA-N
MW555.09 g/mol
LogP5.81
Rot. Bonds3

About (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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

(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 (PubChem CID 135192419) has the molecular formula C30H31ClN8O and a molecular weight of 555.09 g/mol. Its IUPAC name is (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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.

Molecular Properties

Compound Name(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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
PubChem CID135192419
Molecular FormulaC30H31ClN8O
Molecular Weight555.09 g/mol
Exact Mass554.23
IUPAC Name(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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
SMILESCc1cncn1-c1ccc(Cl)cc1C1=CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)C=N1
InChIInChI=1S/C30H31ClN8O/c1-19-5-4-6-28(25-13-21(9-11-33-25)29-26(36-30(19)40)16-35-37(29)3)38-12-10-24(34-18-38)23-14-22(31)7-8-27(23)39-17-32-15-20(39)2/h7-11,13-19,28H,4-6,12H2,1-3H3,(H,36,40)/t19-,28+/m1/s1
InChIKeyJAUSHEJPPKYDAO-GDJIYFAZSA-N
XLogP5.81
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.09
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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?
The IUPAC name of (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 135192419) is (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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.
What is the SMILES notation for (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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?
The canonical SMILES for (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 is Cc1cncn1-c1ccc(Cl)cc1C1=CCN([C@H]2CCC[C@@H](C)C(=O)Nc3cnn(C)c3-c3ccnc2c3)C=N1.
What is the InChIKey of (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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?
The InChIKey is JAUSHEJPPKYDAO-GDJIYFAZSA-N. The full InChI is InChI=1S/C30H31ClN8O/c1-19-5-4-6-28(25-13-21(9-11-33-25)29-26(36-30(19)40)16-35-37(29)3)38-12-10-24(34-18-38)23-14-22(31)7-8-27(23)39-17-32-15-20(39)2/h7-11,13-19,28H,4-6,12H2,1-3H3,(H,36,40)/t19-,28+/m1/s1.
What are the key properties of (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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?
(9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 has a molecular weight of 555.09 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[6-[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-4H-pyrimidin-3-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 is sourced from PubChem (CID 135192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).