(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide

C30H36N6O2 — CID 58005507

IUPAC(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C30H36N6O2/c1-38-15-5-14-35-19-23(26-8-2-3-9-29(26)35)20-36(24-10-11-24)30(37)27-17-31-13-12-25(27)21-6-4-7-22(16-21)28-18-32-34-33-28/h2-4,6-9,16,18-19,24-25,27,31H,5,10-15,17,20H2,1H3,(H,32,33,34)/t25-,27+/m1/s1
InChIKeyNNDRQNNRXDSBIG-VPUSJEBWSA-N
MW512.66 g/mol
LogP4.35
Rot. Bonds10

About (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide (PubChem CID 58005507) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
PubChem CID58005507
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C30H36N6O2/c1-38-15-5-14-35-19-23(26-8-2-3-9-29(26)35)20-36(24-10-11-24)30(37)27-17-31-13-12-25(27)21-6-4-7-22(16-21)28-18-32-34-33-28/h2-4,6-9,16,18-19,24-25,27,31H,5,10-15,17,20H2,1H3,(H,32,33,34)/t25-,27+/m1/s1
InChIKeyNNDRQNNRXDSBIG-VPUSJEBWSA-N
XLogP4.35
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.35
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-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide (CID 58005507) is (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-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-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide is COCCCn1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3cn[nH]n3)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is NNDRQNNRXDSBIG-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-38-15-5-14-35-19-23(26-8-2-3-9-29(26)35)20-36(24-10-11-24)30(37)27-17-31-13-12-25(27)21-6-4-7-22(16-21)28-18-32-34-33-28/h2-4,6-9,16,18-19,24-25,27,31H,5,10-15,17,20H2,1H3,(H,32,33,34)/t25-,27+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 4.35, 10 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-(2H-triazol-4-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 58005507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).