(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

C31H29ClN6O2 — CID 90060618

IUPAC(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1
InChIKeyIOMDGXNOZMTGIL-OLILMLBXSA-N
MW553.07 g/mol
LogP6.10
Rot. Bonds3

About (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one

(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (PubChem CID 90060618) has the molecular formula C31H29ClN6O2 and a molecular weight of 553.07 g/mol. Its IUPAC name is (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
PubChem CID90060618
Molecular FormulaC31H29ClN6O2
Molecular Weight553.07 g/mol
Exact Mass552.20
IUPAC Name(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O
InChIInChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1
InChIKeyIOMDGXNOZMTGIL-OLILMLBXSA-N
XLogP6.10
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one (CID 90060618) is (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one.
What is the SMILES notation for (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](N2CCC(c3cc(Cl)ccc3-n3ccnn3)=CC2=O)c2cc(ccn2)-c2ccccc2NC1=O.
What is the InChIKey of (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
The InChIKey is IOMDGXNOZMTGIL-OLILMLBXSA-N. The full InChI is InChI=1S/C31H29ClN6O2/c1-20-5-4-8-29(27-17-21(11-13-33-27)24-6-2-3-7-26(24)35-31(20)40)37-15-12-22(18-30(37)39)25-19-23(32)9-10-28(25)38-16-14-34-36-38/h2-3,6-7,9-11,13-14,16-20,29H,4-5,8,12,15H2,1H3,(H,35,40)/t20-,29+/m1/s1.
What are the key properties of (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one?
(10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one has a molecular weight of 553.07 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one is sourced from PubChem (CID 90060618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).