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

C28H35N5O3 — CID 70953089

IUPAC(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCC(=O)NCCn1cc(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H35N5O3/c1-19(34)30-12-14-32-17-21(24-5-3-4-6-26(24)32)18-33(22-7-8-22)28(36)25-16-29-11-9-23(25)20-10-13-31(2)27(35)15-20/h3-6,10,13,15,17,22-23,25,29H,7-9,11-12,14,16,18H2,1-2H3,(H,30,34)/t23-,25?/m1/s1
InChIKeyDOAKNALLUFGDSC-XQZUBTRRSA-N
MW489.62 g/mol
LogP2.36
Rot. Bonds8

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

(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 70953089) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID70953089
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCC(=O)NCCn1cc(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21
InChIInChI=1S/C28H35N5O3/c1-19(34)30-12-14-32-17-21(24-5-3-4-6-26(24)32)18-33(22-7-8-22)28(36)25-16-29-11-9-23(25)20-10-13-31(2)27(35)15-20/h3-6,10,13,15,17,22-23,25,29H,7-9,11-12,14,16,18H2,1-2H3,(H,30,34)/t23-,25?/m1/s1
InChIKeyDOAKNALLUFGDSC-XQZUBTRRSA-N
XLogP2.36
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-butylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67061950
(3S,4R)-N-cyclopropyl-N-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67061942
(3R,4S)-N-[(1-benzylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170861
(3R)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170906
(3R,4S)-N-[(1-benzyl-4-methylindol-3-yl)methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 58170874
(3S,4R)-N-cyclopropyl-N-(isoquinolin-1-ylmethyl)-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67062142
(3R)-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)-N-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
CID 58170916
1-cyclopropyl-3-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]-1-[[1-(pyridin-4-ylmethyl)indol-3-yl]methyl]urea
CID 150193024
(3R,4S)-N-cyclopropyl-4-[3-(4-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 11635234
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-quinolin-6-ylpiperidine-3-carboxamide
CID 11993406
N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
CID 67061971
(3R,4S)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]piperidine-3-carboxamide
CID 70325569

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 70953089) is (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is CC(=O)NCCn1cc(CN(C(=O)C2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c2ccccc21.
What is the InChIKey of (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is DOAKNALLUFGDSC-XQZUBTRRSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-19(34)30-12-14-32-17-21(24-5-3-4-6-26(24)32)18-33(22-7-8-22)28(36)25-16-29-11-9-23(25)20-10-13-31(2)27(35)15-20/h3-6,10,13,15,17,22-23,25,29H,7-9,11-12,14,16,18H2,1-2H3,(H,30,34)/t23-,25?/m1/s1.
What are the key properties of (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[1-(2-acetamidoethyl)indol-3-yl]methyl]-N-cyclopropyl-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 70953089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).