6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one

C21H21ClN4O3 — CID 58482362

IUPAC6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(-c3ccncc3)c(Cl)cc2c1=O
InChIInChI=1S/C21H21ClN4O3/c22-17-9-16-18(10-15(17)13-3-6-23-7-4-13)25-12-26(21(16)29)11-14(27)8-19-20(28)2-1-5-24-19/h3-4,6-7,9-10,12,19-20,24,28H,1-2,5,8,11H2/t19-,20+/m1/s1
InChIKeyGSGMQIONNCPOPP-UXHICEINSA-N
MW412.88 g/mol
LogP2.18
Rot. Bonds5

About 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one

6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one (PubChem CID 58482362) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
PubChem CID58482362
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
SMILESO=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(-c3ccncc3)c(Cl)cc2c1=O
InChIInChI=1S/C21H21ClN4O3/c22-17-9-16-18(10-15(17)13-3-6-23-7-4-13)25-12-26(21(16)29)11-14(27)8-19-20(28)2-1-5-24-19/h3-4,6-7,9-10,12,19-20,24,28H,1-2,5,8,11H2/t19-,20+/m1/s1
InChIKeyGSGMQIONNCPOPP-UXHICEINSA-N
XLogP2.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one 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

7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
6,7-dibromo-3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 160595097
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482464
3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 11208839
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-4-oxoquinazoline-6-carbonitrile
CID 14233671
3-[3-(3-hydroxypiperidin-2-yl)-2-oxopropyl]-7-iodo-6-methylsulfanylquinazolin-4-one;dihydrobromide
CID 19856595
7-chloro-6-[(4-chlorophenyl)methylsulfanyl]-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;dihydrobromide
CID 14233667
7-benzyl-6-chloro-3-[3-[(2R,3S)-3-hydroxypyrrolidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482448
3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-6-(trifluoromethyl)quinazolin-4-one;dihydrobromide
CID 67873969

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one?
The IUPAC name of 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one (CID 58482362) is 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one?
The canonical SMILES for 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one is O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(-c3ccncc3)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one?
The InChIKey is GSGMQIONNCPOPP-UXHICEINSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-17-9-16-18(10-15(17)13-3-6-23-7-4-13)25-12-26(21(16)29)11-14(27)8-19-20(28)2-1-5-24-19/h3-4,6-7,9-10,12,19-20,24,28H,1-2,5,8,11H2/t19-,20+/m1/s1.
What are the key properties of 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one?
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one has a molecular weight of 412.88 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one is sourced from PubChem (CID 58482362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).