(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

C18H24N2O3 — CID 97306526

IUPAC(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@]1(CO)CCCN1C(=O)CC[C@H]1Cc2ccccc2NC1=O
InChIInChI=1S/C18H24N2O3/c1-18(12-21)9-4-10-20(18)16(22)8-7-14-11-13-5-2-3-6-15(13)19-17(14)23/h2-3,5-6,14,21H,4,7-12H2,1H3,(H,19,23)/t14-,18-/m0/s1
InChIKeyMBCNKZFKEFDBQI-KSSFIOAISA-N
MW316.40 g/mol
LogP1.95
Rot. Bonds4

About (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 97306526) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID97306526
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESC[C@@]1(CO)CCCN1C(=O)CC[C@H]1Cc2ccccc2NC1=O
InChIInChI=1S/C18H24N2O3/c1-18(12-21)9-4-10-20(18)16(22)8-7-14-11-13-5-2-3-6-15(13)19-17(14)23/h2-3,5-6,14,21H,4,7-12H2,1H3,(H,19,23)/t14-,18-/m0/s1
InChIKeyMBCNKZFKEFDBQI-KSSFIOAISA-N
XLogP1.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 47048605
(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903723
(3S)-3-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903721
3-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 119632117
(3S)-1-[3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124703211
3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119577735
3-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 43044253
(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132973
3-[3-(4-ethoxypiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 56817723
4-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 31038718
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 24633457
1-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691182

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (CID 97306526) is (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is C[C@@]1(CO)CCCN1C(=O)CC[C@H]1Cc2ccccc2NC1=O.
What is the InChIKey of (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MBCNKZFKEFDBQI-KSSFIOAISA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(12-21)9-4-10-20(18)16(22)8-7-14-11-13-5-2-3-6-15(13)19-17(14)23/h2-3,5-6,14,21H,4,7-12H2,1H3,(H,19,23)/t14-,18-/m0/s1.
What are the key properties of (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
(3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 316.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(2S)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 97306526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).