(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

C31H40N4O4 — CID 118709236

IUPAC(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
InChIInChI=1S/C31H40N4O4/c1-21-8-6-11-28(39-3)29(21)33-30(36)22-16-23(18-32-17-22)31(37)35(25-12-13-25)20-24-19-34(14-7-15-38-2)27-10-5-4-9-26(24)27/h4-6,8-11,19,22-23,25,32H,7,12-18,20H2,1-3H3,(H,33,36)/t22-,23+/m0/s1
InChIKeyNBJBSJRWWBHWEO-XZOQPEGZSA-N
MW532.69 g/mol
LogP4.35
Rot. Bonds11

About (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (PubChem CID 118709236) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
PubChem CID118709236
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Name(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
InChIInChI=1S/C31H40N4O4/c1-21-8-6-11-28(39-3)29(21)33-30(36)22-16-23(18-32-17-22)31(37)35(25-12-13-25)20-24-19-34(14-7-15-38-2)27-10-5-4-9-26(24)27/h4-6,8-11,19,22-23,25,32H,7,12-18,20H2,1-3H3,(H,33,36)/t22-,23+/m0/s1
InChIKeyNBJBSJRWWBHWEO-XZOQPEGZSA-N
XLogP4.35
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide with MolForge

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Related Compounds

3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide
CID 3543999
N-(2-[5-methoxy-1-methyl-1H-indol-3-yl]propyl)butanamide
CID 11652196
(3S,4R)-N-cyclopropyl-N-[[1-[[3-(difluoromethoxy)phenyl]methyl]-4-fluoroindol-3-yl]methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 57395454
N-(4-methoxyphenyl)-3-(3-methylindol-1-yl)propanamide
CID 2809950
N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356
3-(1-ethyl-1H-indol-3-yl)-N-(2-methoxybenzyl)propanamide
CID 16019095
1-[3-(1H-Indol-3-yl)-1-oxopropyl]-4-(2-methoxyphenyl)piperazine
CID 4241337
N-[2-(5-methoxy-1-phenyl-1H-indol-3-yl)ethyl]acetamide
CID 10447987
3-(1H-indol-3-yl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]propanamide
CID 73437673
4-(1H-indol-3-yl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]butanamide
CID 73437674
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1-methylindole-3-carboxamide
CID 73437677

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (CID 118709236) is (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-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-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-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)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
The InChIKey is NBJBSJRWWBHWEO-XZOQPEGZSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-21-8-6-11-28(39-3)29(21)33-30(36)22-16-23(18-32-17-22)31(37)35(25-12-13-25)20-24-19-34(14-7-15-38-2)27-10-5-4-9-26(24)27/h4-6,8-11,19,22-23,25,32H,7,12-18,20H2,1-3H3,(H,33,36)/t22-,23+/m0/s1.
What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide?
(3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-N-cyclopropyl-3-N-(2-methoxy-6-methylphenyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 118709236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).