(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione

C35H45ClN4O3 — CID 163849201

IUPAC(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione
SMILESC[C@@H]1C(=C2CCC2)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2cccc3c2OC(CC3)CN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C35H45ClN4O3/c1-22-31(24-6-3-7-24)39-30(20-23-11-16-28(36)17-12-23)34(41)37-19-5-10-26-8-4-9-27-15-18-29(43-33(26)27)21-38-32(25-13-14-25)35(42)40(22)2/h4,8-9,11-12,16-17,22,25,29-30,32,38-39H,3,5-7,10,13-15,18-21H2,1-2H3,(H,37,41)/t22-,29?,30-,32+/m1/s1
InChIKeyOSVQJTBXILTETF-SVKJJKAOSA-N
MW605.22 g/mol
LogP4.95
Rot. Bonds3

About (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione

(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione (PubChem CID 163849201) has the molecular formula C35H45ClN4O3 and a molecular weight of 605.22 g/mol. Its IUPAC name is (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione.

Molecular Properties

Compound Name(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione
PubChem CID163849201
Molecular FormulaC35H45ClN4O3
Molecular Weight605.22 g/mol
Exact Mass604.32
IUPAC Name(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione
SMILESC[C@@H]1C(=C2CCC2)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2cccc3c2OC(CC3)CN[C@@H](C2CC2)C(=O)N1C
InChIInChI=1S/C35H45ClN4O3/c1-22-31(24-6-3-7-24)39-30(20-23-11-16-28(36)17-12-23)34(41)37-19-5-10-26-8-4-9-27-15-18-29(43-33(26)27)21-38-32(25-13-14-25)35(42)40(22)2/h4,8-9,11-12,16-17,22,25,29-30,32,38-39H,3,5-7,10,13-15,18-21H2,1-2H3,(H,37,41)/t22-,29?,30-,32+/m1/s1
InChIKeyOSVQJTBXILTETF-SVKJJKAOSA-N
XLogP4.95
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.22
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S,10R,13R)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 21457962
(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(7R,10R,13S)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 160996970
(7R,10R,13S,16R)-13-cyclohexyl-7-[(4-fluorophenyl)methyl]-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 24969064
(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 134444017
(7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 18502759
(7R,10R,13S)-7-benzyl-10,11-dimethyl-13-propyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 70329209
(7R,10R,13S,16R)-13-cyclopropyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14,22-pentazatricyclo[14.6.2.019,23]tetracosa-1(22),19(23),20-triene-6,9,12-trione
CID 59778892
(7R,10S,13S)-7-benzyl-13-cyclohexyl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(7R,10S,13S)-7-[(4-chlorophenyl)methyl]-13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(7R,10S,13S)-13-cyclopropyl-7-[(4-hydroxyphenyl)methyl]-10-(2-hydroxypropan-2-yl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;(7R,10S,13S)-13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-7-(1-phenylethyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 160670802
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-hydroxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970192
(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-12-(pyridin-4-ylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24970031
(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 24969696
(6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione;(3R,6S,9R,12R)-21-chloro-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
CID 158438316

Frequently Asked Questions

What is the IUPAC name of (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione?
The IUPAC name of (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione (CID 163849201) is (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione.
What is the SMILES notation for (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione?
The canonical SMILES for (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione is C[C@@H]1C(=C2CCC2)N[C@H](Cc2ccc(Cl)cc2)C(=O)NCCCc2cccc3c2OC(CC3)CN[C@@H](C2CC2)C(=O)N1C.
What is the InChIKey of (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione?
The InChIKey is OSVQJTBXILTETF-SVKJJKAOSA-N. The full InChI is InChI=1S/C35H45ClN4O3/c1-22-31(24-6-3-7-24)39-30(20-23-11-16-28(36)17-12-23)34(41)37-19-5-10-26-8-4-9-27-15-18-29(43-33(26)27)21-38-32(25-13-14-25)35(42)40(22)2/h4,8-9,11-12,16-17,22,25,29-30,32,38-39H,3,5-7,10,13-15,18-21H2,1-2H3,(H,37,41)/t22-,29?,30-,32+/m1/s1.
What are the key properties of (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione?
(7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione has a molecular weight of 605.22 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10R,13S)-7-[(4-chlorophenyl)methyl]-9-cyclobutylidene-13-cyclopropyl-10,11-dimethyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione is sourced from PubChem (CID 163849201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).