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

C45H53ClN4O6Si — CID 23901285

IUPACN-[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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc(Cl)cc43)[C@H]2C)cc1
InChIInChI=1S/C45H53ClN4O6Si/c1-30-42(57(3,4)37-19-17-36(55-2)18-20-37)40(26-41(52)49(23-24-51)28-31-9-6-5-7-10-31)56-45(30)38-25-34(46)14-21-39(38)50(44(45)54)29-32-12-15-35(16-13-32)48-43(53)33-11-8-22-47-27-33/h5-7,9-10,12-21,25,30,33,40,42,47,51H,8,11,22-24,26-29H2,1-4H3,(H,48,53)/t30-,33?,40+,42-,45+/m0/s1
InChIKeyHIHXMHFINXKZEH-KVRCKCNZSA-N
MW809.48 g/mol
LogP6.46
Rot. Bonds13

About 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

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 (PubChem CID 23901285) has the molecular formula C45H53ClN4O6Si and a molecular weight of 809.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID23901285
Molecular FormulaC45H53ClN4O6Si
Molecular Weight809.48 g/mol
Exact Mass808.34
IUPAC NameN-[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
SMILESCOc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)O[C@]3(C(=O)N(Cc4ccc(NC(=O)C5CCCNC5)cc4)c4ccc(Cl)cc43)[C@H]2C)cc1
InChIInChI=1S/C45H53ClN4O6Si/c1-30-42(57(3,4)37-19-17-36(55-2)18-20-37)40(26-41(52)49(23-24-51)28-31-9-6-5-7-10-31)56-45(30)38-25-34(46)14-21-39(38)50(44(45)54)29-32-12-15-35(16-13-32)48-43(53)33-11-8-22-47-27-33/h5-7,9-10,12-21,25,30,33,40,42,47,51H,8,11,22-24,26-29H2,1-4H3,(H,48,53)/t30-,33?,40+,42-,45+/m0/s1
InChIKeyHIHXMHFINXKZEH-KVRCKCNZSA-N
XLogP6.46
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.48
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23845433
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-[(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-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23901286
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-benzyl-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxopiperidin-1-yl)spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23757591
N-benzyl-2-[(2'R,3R,3'S,4'R)-5-chloro-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901293
N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23817167
N-benzyl-2-[(2'S,3S,3'R,4'S)-5-chloro-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23788279
[1-[3-[[(3S,3'S,4'R,5'S)-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]-4-oxoazetidin-2-yl] acetate
CID 23873668
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23984035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CC(=O)N(CCO)Cc3ccccc3)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'-[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?
The InChIKey is HIHXMHFINXKZEH-KVRCKCNZSA-N. The full InChI is InChI=1S/C45H53ClN4O6Si/c1-30-42(57(3,4)37-19-17-36(55-2)18-20-37)40(26-41(52)49(23-24-51)28-31-9-6-5-7-10-31)56-45(30)38-25-34(46)14-21-39(38)50(44(45)54)29-32-12-15-35(16-13-32)48-43(53)33-11-8-22-47-27-33/h5-7,9-10,12-21,25,30,33,40,42,47,51H,8,11,22-24,26-29H2,1-4H3,(H,48,53)/t30-,33?,40+,42-,45+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 809.48 g/mol, XLogP of 6.46, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23901285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).