N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

C36H41N5O7 — CID 23760015

IUPACN-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C36H41N5O7/c1-25(7-5-11-33(43)39(19-20-42)23-26-8-3-2-4-9-26)36(46)31-21-30(41(47)48)16-17-32(31)40(35(36)45)24-27-12-14-29(15-13-27)38-34(44)28-10-6-18-37-22-28/h2-5,7-9,12-17,21,25,28,37,42,46H,6,10-11,18-20,22-24H2,1H3,(H,38,44)/b7-5+/t25-,28?,36+/m1/s1
InChIKeySITQLGQIHNHDNB-QSBURVEASA-N
MW655.75 g/mol
LogP3.87
Rot. Bonds13

About N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23760015) has the molecular formula C36H41N5O7 and a molecular weight of 655.75 g/mol. Its IUPAC name is N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
PubChem CID23760015
Molecular FormulaC36H41N5O7
Molecular Weight655.75 g/mol
Exact Mass655.30
IUPAC NameN-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
SMILESC[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C36H41N5O7/c1-25(7-5-11-33(43)39(19-20-42)23-26-8-3-2-4-9-26)36(46)31-21-30(41(47)48)16-17-32(31)40(35(36)45)24-27-12-14-29(15-13-27)38-34(44)28-10-6-18-37-22-28/h2-5,7-9,12-17,21,25,28,37,42,46H,6,10-11,18-20,22-24H2,1H3,(H,38,44)/b7-5+/t25-,28?,36+/m1/s1
InChIKeySITQLGQIHNHDNB-QSBURVEASA-N
XLogP3.87
TPSA165.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.75
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23985876
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23930160
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide
CID 23759714
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23874290
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
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23930159
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23930263
N-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23759911
(2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide
CID 23846195
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23788881
N-[4-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23985822

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23760015) is N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is C[C@H](/C=C/CC(=O)N(CCO)Cc1ccccc1)[C@@]1(O)C(=O)N(Cc2ccc(NC(=O)C3CCCNC3)cc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?
The InChIKey is SITQLGQIHNHDNB-QSBURVEASA-N. The full InChI is InChI=1S/C36H41N5O7/c1-25(7-5-11-33(43)39(19-20-42)23-26-8-3-2-4-9-26)36(46)31-21-30(41(47)48)16-17-32(31)40(35(36)45)24-27-12-14-29(15-13-27)38-34(44)28-10-6-18-37-22-28/h2-5,7-9,12-17,21,25,28,37,42,46H,6,10-11,18-20,22-24H2,1H3,(H,38,44)/b7-5+/t25-,28?,36+/m1/s1.
What are the key properties of N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide?
N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 3.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23760015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).