[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone

C22H29N3O3 — CID 133139281

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
SMILESO=C(c1cnc2ccccc2c1)N1C[C@@H](CO)[C@@H](CN2CCC(CO)CC2)C1
InChIInChI=1S/C22H29N3O3/c26-14-16-5-7-24(8-6-16)11-19-12-25(13-20(19)15-27)22(28)18-9-17-3-1-2-4-21(17)23-10-18/h1-4,9-10,16,19-20,26-27H,5-8,11-15H2/t19-,20-/m0/s1
InChIKeyNGZLPHPXDOHLIR-PMACEKPBSA-N
MW383.49 g/mol
LogP1.62
Rot. Bonds5

About [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone

[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone (PubChem CID 133139281) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
PubChem CID133139281
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone
SMILESO=C(c1cnc2ccccc2c1)N1C[C@@H](CO)[C@@H](CN2CCC(CO)CC2)C1
InChIInChI=1S/C22H29N3O3/c26-14-16-5-7-24(8-6-16)11-19-12-25(13-20(19)15-27)22(28)18-9-17-3-1-2-4-21(17)23-10-18/h1-4,9-10,16,19-20,26-27H,5-8,11-15H2/t19-,20-/m0/s1
InChIKeyNGZLPHPXDOHLIR-PMACEKPBSA-N
XLogP1.62
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092
[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 72929922
6-[(3R,4R)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 72886174
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 72864038
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-quinolin-3-ylmethanone
CID 70781771
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
pyridazin-4-yl-[3-(quinolin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 110111706
[(3S,5R)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-3-ylmethanone
CID 97494033
[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-quinolin-3-ylmethanone
CID 56890746
N-[(3R,4R)-4-hydroxy-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132999

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone (CID 133139281) is [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone is O=C(c1cnc2ccccc2c1)N1C[C@@H](CO)[C@@H](CN2CCC(CO)CC2)C1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone?
The InChIKey is NGZLPHPXDOHLIR-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29N3O3/c26-14-16-5-7-24(8-6-16)11-19-12-25(13-20(19)15-27)22(28)18-9-17-3-1-2-4-21(17)23-10-18/h1-4,9-10,16,19-20,26-27H,5-8,11-15H2/t19-,20-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone?
[(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone has a molecular weight of 383.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-quinolin-3-ylmethanone is sourced from PubChem (CID 133139281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).