(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

C32H42N4O4 — CID 24875911

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
InChIInChI=1S/C32H42N4O4/c1-40-17-7-15-35-21-26(28-10-5-6-11-30(28)35)22-36(27-12-13-27)32(39)25-18-24(19-33-20-25)31(38)34-29(14-16-37)23-8-3-2-4-9-23/h2-6,8-11,21,24-25,27,29,33,37H,7,12-20,22H2,1H3,(H,34,38)/t24-,25+,29+/m0/s1
InChIKeyLVNFXHICSIKQME-BOCWGRARSA-N
MW546.71 g/mol
LogP3.63
Rot. Bonds13

About (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 24875911) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
PubChem CID24875911
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
InChIInChI=1S/C32H42N4O4/c1-40-17-7-15-35-21-26(28-10-5-6-11-30(28)35)22-36(27-12-13-27)32(39)25-18-24(19-33-20-25)31(38)34-29(14-16-37)23-8-3-2-4-9-23/h2-6,8-11,21,24-25,27,29,33,37H,7,12-20,22H2,1H3,(H,34,38)/t24-,25+,29+/m0/s1
InChIKeyLVNFXHICSIKQME-BOCWGRARSA-N
XLogP3.63
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methysergide
CID 9681
(4R,7R)-N-(1-hydroxybutan-2-yl)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
CID 6540428
(3R,4S)-N-[(1-benzyl-4-fluoroindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479308
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479309
(3R,4S)-N-[[4-chloro-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479310
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 44479566
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56663528
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-[(3-fluorophenyl)methyl]indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56670429
(3R,4S)-N-[[4-bromo-1-(3-methoxypropyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 56677248
Apicidin F
CID 72945291
N-(1-hydroxybutan-2-yl)-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 4163
Hydroxylethylamine deriv. 23
CID 6539257

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (CID 24875911) is (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.
What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The InChIKey is LVNFXHICSIKQME-BOCWGRARSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-40-17-7-15-35-21-26(28-10-5-6-11-30(28)35)22-36(27-12-13-27)32(39)25-18-24(19-33-20-25)31(38)34-29(14-16-37)23-8-3-2-4-9-23/h2-6,8-11,21,24-25,27,29,33,37H,7,12-20,22H2,1H3,(H,34,38)/t24-,25+,29+/m0/s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 546.71 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-[(1R)-3-hydroxy-1-phenylpropyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 24875911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).