(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C27H34N4O3 — CID 67061942

IUPAC(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C27H34N4O3/c1-29-12-10-19(15-26(29)32)22-9-11-28-16-24(22)27(33)31(21-7-8-21)18-20-17-30(13-14-34-2)25-6-4-3-5-23(20)25/h3-6,10,12,15,17,21-22,24,28H,7-9,11,13-14,16,18H2,1-2H3/t22-,24+/m0/s1
InChIKeyWDHKCZPSSHTCHG-LADGPHEKSA-N
MW462.59 g/mol
LogP2.87
Rot. Bonds8

About (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 67061942) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID67061942
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCOCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C27H34N4O3/c1-29-12-10-19(15-26(29)32)22-9-11-28-16-24(22)27(33)31(21-7-8-21)18-20-17-30(13-14-34-2)25-6-4-3-5-23(20)25/h3-6,10,12,15,17,21-22,24,28H,7-9,11,13-14,16,18H2,1-2H3/t22-,24+/m0/s1
InChIKeyWDHKCZPSSHTCHG-LADGPHEKSA-N
XLogP2.87
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 67061942) is (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCn1cc(CN(C(=O)[C@@H]2CNCC[C@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21.
What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is WDHKCZPSSHTCHG-LADGPHEKSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-29-12-10-19(15-26(29)32)22-9-11-28-16-24(22)27(33)31(21-7-8-21)18-20-17-30(13-14-34-2)25-6-4-3-5-23(20)25/h3-6,10,12,15,17,21-22,24,28H,7-9,11,13-14,16,18H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 67061942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).