13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C34H38Cl2N8O3 — CID 123628973

IUPAC13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CCOC(C)(C)C)NC1=O
InChIInChI=1S/C34H38Cl2N8O3/c1-21-6-5-7-29(42-13-11-22(17-31(42)45)25-18-24(35)8-9-28(25)44-20-30(36)40-41-44)26-16-23(10-12-37-26)32-27(39-33(21)46)19-38-43(32)14-15-47-34(2,3)4/h8-10,12,16-21,29H,5-7,11,13-15H2,1-4H3,(H,39,46)
InChIKeyMCVJLWKHQDDRGK-UHFFFAOYSA-N
MW677.64 g/mol
LogP6.76
Rot. Bonds6

About 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 123628973) has the molecular formula C34H38Cl2N8O3 and a molecular weight of 677.64 g/mol. Its IUPAC name is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID123628973
Molecular FormulaC34H38Cl2N8O3
Molecular Weight677.64 g/mol
Exact Mass676.24
IUPAC Name13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESCC1CCCC(N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CCOC(C)(C)C)NC1=O
InChIInChI=1S/C34H38Cl2N8O3/c1-21-6-5-7-29(42-13-11-22(17-31(42)45)25-18-24(35)8-9-28(25)44-20-30(36)40-41-44)26-16-23(10-12-37-26)32-27(39-33(21)46)19-38-43(32)14-15-47-34(2,3)4/h8-10,12,16-21,29H,5-7,11,13-15H2,1-4H3,(H,39,46)
InChIKeyMCVJLWKHQDDRGK-UHFFFAOYSA-N
XLogP6.76
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.64
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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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Related Compounds

Milvexian
CID 118277544
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)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 118277128
(9R,13S)-13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-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 118285705
CID 118286034
CID 118286034
CID 118286035
CID 118286035
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 66576296
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-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 118285608
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285609
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclopropyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285621
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclobutyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285639
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-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 118285729

Frequently Asked Questions

What is the IUPAC name of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 123628973) is 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is CC1CCCC(N2CCC(c3cc(Cl)ccc3-n3cc(Cl)nn3)=CC2=O)c2cc(ccn2)-c2c(cnn2CCOC(C)(C)C)NC1=O.
What is the InChIKey of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is MCVJLWKHQDDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2N8O3/c1-21-6-5-7-29(42-13-11-22(17-31(42)45)25-18-24(35)8-9-28(25)44-20-30(36)40-41-44)26-16-23(10-12-37-26)32-27(39-33(21)46)19-38-43(32)14-15-47-34(2,3)4/h8-10,12,16-21,29H,5-7,11,13-15H2,1-4H3,(H,39,46).
What are the key properties of 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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 677.64 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-9-methyl-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-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 123628973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).