(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide

C34H36Cl2FN3O5 — CID 163571995

IUPAC(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide
SMILESCOc1cc(N2CN3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@H](C(=O)Nc2cccc(Cl)c2)C32CC2C(C)(C)C)ccc1OCCO
InChIInChI=1S/C34H36Cl2FN3O5/c1-33(2,3)26-17-34(26)28(31(42)38-20-8-5-7-19(35)15-20)27(22-9-6-10-23(36)29(22)37)30-32(43)39(18-40(30)34)21-11-12-24(45-14-13-41)25(16-21)44-4/h5-12,15-16,26-28,30,41H,13-14,17-18H2,1-4H3,(H,38,42)/t26?,27-,28-,30-,34?/m1/s1
InChIKeyGAEAKUASYACAJH-FHCSJMLKSA-N
MW656.58 g/mol
LogP6.34
Rot. Bonds8

About (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide

(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide (PubChem CID 163571995) has the molecular formula C34H36Cl2FN3O5 and a molecular weight of 656.58 g/mol. Its IUPAC name is (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide.

Molecular Properties

Compound Name(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide
PubChem CID163571995
Molecular FormulaC34H36Cl2FN3O5
Molecular Weight656.58 g/mol
Exact Mass655.20
IUPAC Name(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide
SMILESCOc1cc(N2CN3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@H](C(=O)Nc2cccc(Cl)c2)C32CC2C(C)(C)C)ccc1OCCO
InChIInChI=1S/C34H36Cl2FN3O5/c1-33(2,3)26-17-34(26)28(31(42)38-20-8-5-7-19(35)15-20)27(22-9-6-10-23(36)29(22)37)30-32(43)39(18-40(30)34)21-11-12-24(45-14-13-41)25(16-21)44-4/h5-12,15-16,26-28,30,41H,13-14,17-18H2,1-4H3,(H,38,42)/t26?,27-,28-,30-,34?/m1/s1
InChIKeyGAEAKUASYACAJH-FHCSJMLKSA-N
XLogP6.34
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide with MolForge

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Related Compounds

4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
ethyl 2-[4-[(3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-2-[(3-chlorophenyl)carbamoyl]-1-(cyclopropylmethyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]anilino]acetate
CID 146426388
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67227801
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)-2-methoxyphenyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67466114
2-N-(3-chlorophenyl)-1-N-(3,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142885
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide;4-formamido-3-methoxybenzoic acid
CID 145021336
1-(3-chlorophenyl)-N-(3,4-diethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46597575
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
CID 145289480
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
N-(3-chlorophenyl)-2-(6,7-dimethoxy-2,4-dioxo-3-phenyl-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)acetamide
CID 73373238
(3S)-N-(3-chlorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41066163

Frequently Asked Questions

What is the IUPAC name of (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide?
The IUPAC name of (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide (CID 163571995) is (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide.
What is the SMILES notation for (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide?
The canonical SMILES for (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide is COc1cc(N2CN3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@H](C(=O)Nc2cccc(Cl)c2)C32CC2C(C)(C)C)ccc1OCCO.
What is the InChIKey of (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide?
The InChIKey is GAEAKUASYACAJH-FHCSJMLKSA-N. The full InChI is InChI=1S/C34H36Cl2FN3O5/c1-33(2,3)26-17-34(26)28(31(42)38-20-8-5-7-19(35)15-20)27(22-9-6-10-23(36)29(22)37)30-32(43)39(18-40(30)34)21-11-12-24(45-14-13-41)25(16-21)44-4/h5-12,15-16,26-28,30,41H,13-14,17-18H2,1-4H3,(H,38,42)/t26?,27-,28-,30-,34?/m1/s1.
What are the key properties of (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide?
(6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide has a molecular weight of 656.58 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,7aR)-2'-tert-butyl-7-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-1-oxospiro[3,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-6-carboxamide is sourced from PubChem (CID 163571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).