6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one

C20H20ClN3O4 — CID 171389637

IUPAC6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1
InChIInChI=1S/C20H20ClN3O4/c1-23-9-6-22-18(23)17(25)12-4-7-24(8-5-12)19(26)15-11-13-10-14(21)2-3-16(13)28-20(15)27/h2-3,6,9-12,17,25H,4-5,7-8H2,1H3
InChIKeyORIJGCPCXIHMEY-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.77
Rot. Bonds3

About 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one

6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one (PubChem CID 171389637) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one
PubChem CID171389637
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1
InChIInChI=1S/C20H20ClN3O4/c1-23-9-6-22-18(23)17(25)12-4-7-24(8-5-12)19(26)15-11-13-10-14(21)2-3-16(13)28-20(15)27/h2-3,6,9-12,17,25H,4-5,7-8H2,1H3
InChIKeyORIJGCPCXIHMEY-UHFFFAOYSA-N
XLogP2.77
TPSA88.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(1,2-dimethylpyrrol-3-yl)-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 121496323
(5-chloro-3-pyridinyl)-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 124754310
2,3-dihydro-1,4-benzodioxin-5-yl-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 99606745
6-chloro-3-[3-(1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]chromen-2-one
CID 171911178
7-fluoro-4-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 126453720
2H-benzotriazol-5-yl-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 77096803
(4-chloro-1-ethylpyrazol-5-yl)-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 125156741
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 139011223
1-(6-chloro-2-oxochromene-3-carbonyl)piperidine-3-carboxamide
CID 171387841
[2-(ethylamino)pyrimidin-5-yl]-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 97122502
(4-fluoro-1H-indol-2-yl)-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 154795263
4-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 99932538

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one?
The IUPAC name of 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one (CID 171389637) is 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one is Cn1ccnc1C(O)C1CCN(C(=O)c2cc3cc(Cl)ccc3oc2=O)CC1.
What is the InChIKey of 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one?
The InChIKey is ORIJGCPCXIHMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-23-9-6-22-18(23)17(25)12-4-7-24(8-5-12)19(26)15-11-13-10-14(21)2-3-16(13)28-20(15)27/h2-3,6,9-12,17,25H,4-5,7-8H2,1H3.
What are the key properties of 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one?
6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 171389637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).