6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one

C16H20ClN3O3 — CID 136817537

IUPAC6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@H](OCCO)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O3/c17-11-3-4-14-13(8-11)16(22)19-15(18-14)10-20-5-1-2-12(9-20)23-7-6-21/h3-4,8,12,21H,1-2,5-7,9-10H2,(H,18,19,22)/t12-/m0/s1
InChIKeyZTXWVJAJZCEUID-LBPRGKRZSA-N
MW337.81 g/mol
LogP1.55
Rot. Bonds5

About 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one

6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 136817537) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID136817537
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@H](OCCO)C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H20ClN3O3/c17-11-3-4-14-13(8-11)16(22)19-15(18-14)10-20-5-1-2-12(9-20)23-7-6-21/h3-4,8,12,21H,1-2,5-7,9-10H2,(H,18,19,22)/t12-/m0/s1
InChIKeyZTXWVJAJZCEUID-LBPRGKRZSA-N
XLogP1.55
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[(4-methylpiperidin-1-yl)methyl]-3H-quinazolin-4-one
CID 135799571
2-[[(3S)-3-aminopyrrolidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137156467
N-(2-aminoethyl)-1-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide;hydrochloride
CID 137136914
2-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-6-chloro-3H-quinazolin-4-one
CID 137092622
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
CID 137091731
2-(1-benzylpiperidin-3-yl)oxyethanol
CID 66563831
6-chloro-2-[[4-(1,3-oxazol-2-yl)piperidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136563185
6-chloro-2-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 136688095
6-chloro-2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135875431
6-chloro-2-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135783142
N-[(2S)-butan-2-yl]-2-[4-[(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl]piperazin-1-yl]acetamide
CID 135882940
6-chloro-2-[[(2R)-2-(1,3-thiazol-2-yl)morpholin-4-yl]methyl]-3H-quinazolin-4-one
CID 136801819

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one (CID 136817537) is 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCC[C@H](OCCO)C2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is ZTXWVJAJZCEUID-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c17-11-3-4-14-13(8-11)16(22)19-15(18-14)10-20-5-1-2-12(9-20)23-7-6-21/h3-4,8,12,21H,1-2,5-7,9-10H2,(H,18,19,22)/t12-/m0/s1.
What are the key properties of 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one?
6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 337.81 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(3S)-3-(2-hydroxyethoxy)piperidin-1-yl]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136817537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).