(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide

C34H42N4O2S — CID 163655338

IUPAC(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide
SMILESCNCc1cc(-c2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cn(CCCOC)c4ccccc34)C3CC3)c2)cs1
InChIInChI=1S/C34H42N4O2S/c1-35-19-29-18-26(23-41-29)24-7-5-8-25(17-24)30-13-14-36-20-32(30)34(39)38(28-11-12-28)22-27-21-37(15-6-16-40-2)33-10-4-3-9-31(27)33/h3-5,7-10,17-18,21,23,28,30,32,35-36H,6,11-16,19-20,22H2,1-2H3/t30-,32+/m1/s1
InChIKeyIPSUOGBLDCVFNM-BHYZAODMSA-N
MW570.80 g/mol
LogP6.01
Rot. Bonds12

About (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide (PubChem CID 163655338) has the molecular formula C34H42N4O2S and a molecular weight of 570.80 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide
PubChem CID163655338
Molecular FormulaC34H42N4O2S
Molecular Weight570.80 g/mol
Exact Mass570.30
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide
SMILESCNCc1cc(-c2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cn(CCCOC)c4ccccc34)C3CC3)c2)cs1
InChIInChI=1S/C34H42N4O2S/c1-35-19-29-18-26(23-41-29)24-7-5-8-25(17-24)30-13-14-36-20-32(30)34(39)38(28-11-12-28)22-27-21-37(15-6-16-40-2)33-10-4-3-9-31(27)33/h3-5,7-10,17-18,21,23,28,30,32,35-36H,6,11-16,19-20,22H2,1-2H3/t30-,32+/m1/s1
InChIKeyIPSUOGBLDCVFNM-BHYZAODMSA-N
XLogP6.01
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide (CID 163655338) is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide is CNCc1cc(-c2cccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cn(CCCOC)c4ccccc34)C3CC3)c2)cs1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide?
The InChIKey is IPSUOGBLDCVFNM-BHYZAODMSA-N. The full InChI is InChI=1S/C34H42N4O2S/c1-35-19-29-18-26(23-41-29)24-7-5-8-25(17-24)30-13-14-36-20-32(30)34(39)38(28-11-12-28)22-27-21-37(15-6-16-40-2)33-10-4-3-9-31(27)33/h3-5,7-10,17-18,21,23,28,30,32,35-36H,6,11-16,19-20,22H2,1-2H3/t30-,32+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide has a molecular weight of 570.80 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-[5-(methylaminomethyl)thiophen-3-yl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 163655338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).