N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

C36H44ClN3O5Si — CID 23758543

IUPACN-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc(Cl)cc43)[C@H]2C)cc1
InChIInChI=1S/C36H44ClN3O5Si/c1-23-33(46(3,4)29-14-12-28(44-2)13-15-29)32(17-19-41)45-36(23)30-20-26(37)9-16-31(30)40(35(36)43)22-24-7-10-27(11-8-24)39-34(42)25-6-5-18-38-21-25/h7-16,20,23,25,32-33,38,41H,5-6,17-19,21-22H2,1-4H3,(H,39,42)/t23-,25?,32+,33-,36+/m0/s1
InChIKeyBMQRPQQQSCQWEH-ZJAGSTHNSA-N
MW662.30 g/mol
LogP5.43
Rot. Bonds9

About N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23758543) has the molecular formula C36H44ClN3O5Si and a molecular weight of 662.30 g/mol. Its IUPAC name is N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
PubChem CID23758543
Molecular FormulaC36H44ClN3O5Si
Molecular Weight662.30 g/mol
Exact Mass661.27
IUPAC NameN-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc(Cl)cc43)[C@H]2C)cc1
InChIInChI=1S/C36H44ClN3O5Si/c1-23-33(46(3,4)29-14-12-28(44-2)13-15-29)32(17-19-41)45-36(23)30-20-26(37)9-16-31(30)40(35(36)43)22-24-7-10-27(11-8-24)39-34(42)25-6-5-18-38-21-25/h7-16,20,23,25,32-33,38,41H,5-6,17-19,21-22H2,1-4H3,(H,39,42)/t23-,25?,32+,33-,36+/m0/s1
InChIKeyBMQRPQQQSCQWEH-ZJAGSTHNSA-N
XLogP5.43
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.30
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23900979
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-chloro-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23901285
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-(piperidine-3-carbonylamino)spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23956731
N-[4-[[(3S,3'S,4'R,5'S)-5'-(2-hydroxyethyl)-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23816954
N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23817259
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23787962
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23929125
(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
CID 23816553
N-[(3R,3'R,4'S,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23816409
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-N-[4-[[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]oxane-2-carboxamide
CID 23845196
N-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23928866
N-[3-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23758546

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23758543) is N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc(Cl)cc43)[C@H]2C)cc1.
What is the InChIKey of N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is BMQRPQQQSCQWEH-ZJAGSTHNSA-N. The full InChI is InChI=1S/C36H44ClN3O5Si/c1-23-33(46(3,4)29-14-12-28(44-2)13-15-29)32(17-19-41)45-36(23)30-20-26(37)9-16-31(30)40(35(36)43)22-24-7-10-27(11-8-24)39-34(42)25-6-5-18-38-21-25/h7-16,20,23,25,32-33,38,41H,5-6,17-19,21-22H2,1-4H3,(H,39,42)/t23-,25?,32+,33-,36+/m0/s1.
What are the key properties of N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide?
N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 662.30 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,3'R,4'S,5'R)-5-chloro-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23758543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).