(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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

C30H30ClN7O2 — CID 166628778

IUPAC(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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
SMILESC[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cccn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C30H30ClN7O2/c1-19-5-3-6-27(24-15-21(9-12-32-24)29-25(35-30(19)40)18-34-36(29)2)37-14-10-20(16-28(37)39)23-17-22(31)7-8-26(23)38-13-4-11-33-38/h4,7-9,11-13,15-19,27H,3,5-6,10,14H2,1-2H3,(H,35,40)/t19-,27+/m1/s1
InChIKeyMCCTUJOWJHKPPP-WINIVTDRSA-N
MW556.07 g/mol
LogP5.44
Rot. Bonds3

About (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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

(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 (PubChem CID 166628778) has the molecular formula C30H30ClN7O2 and a molecular weight of 556.07 g/mol. Its IUPAC name is (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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.

Molecular Properties

Compound Name(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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
PubChem CID166628778
Molecular FormulaC30H30ClN7O2
Molecular Weight556.07 g/mol
Exact Mass555.21
IUPAC Name(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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
SMILESC[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cccn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O
InChIInChI=1S/C30H30ClN7O2/c1-19-5-3-6-27(24-15-21(9-12-32-24)29-25(35-30(19)40)18-34-36(29)2)37-14-10-20(16-28(37)39)23-17-22(31)7-8-26(23)38-13-4-11-33-38/h4,7-9,11-13,15-19,27H,3,5-6,10,14H2,1-2H3,(H,35,40)/t19-,27+/m1/s1
InChIKeyMCCTUJOWJHKPPP-WINIVTDRSA-N
XLogP5.44
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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?
The IUPAC name of (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 166628778) is (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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.
What is the SMILES notation for (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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?
The canonical SMILES for (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 is C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3cccn3)=CC2=O)c2cc(ccn2)-c2c(cnn2C)NC1=O.
What is the InChIKey of (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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?
The InChIKey is MCCTUJOWJHKPPP-WINIVTDRSA-N. The full InChI is InChI=1S/C30H30ClN7O2/c1-19-5-3-6-27(24-15-21(9-12-32-24)29-25(35-30(19)40)18-34-36(29)2)37-14-10-20(16-28(37)39)23-17-22(31)7-8-26(23)38-13-4-11-33-38/h4,7-9,11-13,15-19,27H,3,5-6,10,14H2,1-2H3,(H,35,40)/t19-,27+/m1/s1.
What are the key properties of (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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?
(9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 has a molecular weight of 556.07 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S)-13-[4-(5-chloro-2-pyrazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-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 is sourced from PubChem (CID 166628778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).