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

C33H34ClN3O5 — CID 147681470

IUPACmethyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3OC)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C33H34ClN3O5/c1-20-5-4-6-29(37-14-12-23(18-31(37)38)26-19-24(34)8-10-30(26)41-2)28-17-22(11-13-35-28)25-9-7-21(16-32(39)42-3)15-27(25)36-33(20)40/h7-11,13,15,17-20,29H,4-6,12,14,16H2,1-3H3,(H,36,40)/t20-,29+/m1/s1
InChIKeyGPEWLCWBLYRHMM-OLILMLBXSA-N
MW588.10 g/mol
LogP6.24
Rot. Bonds5

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

methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 147681470) has the molecular formula C33H34ClN3O5 and a molecular weight of 588.10 g/mol. Its IUPAC name is methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
PubChem CID147681470
Molecular FormulaC33H34ClN3O5
Molecular Weight588.10 g/mol
Exact Mass587.22
IUPAC Namemethyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3OC)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C33H34ClN3O5/c1-20-5-4-6-29(37-14-12-23(18-31(37)38)26-19-24(34)8-10-30(26)41-2)28-17-22(11-13-35-28)25-9-7-21(16-32(39)42-3)15-27(25)36-33(20)40/h7-11,13,15,17-20,29H,4-6,12,14,16H2,1-3H3,(H,36,40)/t20-,29+/m1/s1
InChIKeyGPEWLCWBLYRHMM-OLILMLBXSA-N
XLogP6.24
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.10
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl N-[14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 123197364
methyl N-[(10R,14S)-14-[4-[5-chloro-2-(trifluoromethyl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060451
methyl 2-[(15S)-15-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]acetate
CID 162043164
methyl 2-[(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-2-oxopiperazin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
CID 159918845
methyl N-[14-[4-(3-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 123614587
methyl N-[(10R,14S)-14-[4-(2,6-difluoro-3-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060596
tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate
CID 126606974
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(methylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 126606961
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 73053283
methyl N-[14-[4-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 126607018
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-5-[[(3S,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]methyl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 148510750
(10R,14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyrimidin-4-ylmethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
CID 146923244

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 147681470) is methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3cc(Cl)ccc3OC)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is GPEWLCWBLYRHMM-OLILMLBXSA-N. The full InChI is InChI=1S/C33H34ClN3O5/c1-20-5-4-6-29(37-14-12-23(18-31(37)38)26-19-24(34)8-10-30(26)41-2)28-17-22(11-13-35-28)25-9-7-21(16-32(39)42-3)15-27(25)36-33(20)40/h7-11,13,15,17-20,29H,4-6,12,14,16H2,1-3H3,(H,36,40)/t20-,29+/m1/s1.
What are the key properties of methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 588.10 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(10R,14S)-14-[4-(5-chloro-2-methoxyphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 147681470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).