4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

C26H30N2O4 — CID 60536693

IUPAC4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccccc3C(=O)N3CCCC(O)C3)c2cc1C(C)C
InChIInChI=1S/C26H30N2O4/c1-16(2)21-13-22-18(12-25(30)32-24(22)11-17(21)3)14-27-23-9-5-4-8-20(23)26(31)28-10-6-7-19(29)15-28/h4-5,8-9,11-13,16,19,27,29H,6-7,10,14-15H2,1-3H3
InChIKeyACAYEKQTBIOGCR-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.43
Rot. Bonds5

About 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 60536693) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID60536693
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CNc3ccccc3C(=O)N3CCCC(O)C3)c2cc1C(C)C
InChIInChI=1S/C26H30N2O4/c1-16(2)21-13-22-18(12-25(30)32-24(22)11-17(21)3)14-27-23-9-5-4-8-20(23)26(31)28-10-6-7-19(29)15-28/h4-5,8-9,11-13,16,19,27,29H,6-7,10,14-15H2,1-3H3
InChIKeyACAYEKQTBIOGCR-UHFFFAOYSA-N
XLogP4.43
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,5-dimethylphenyl)methylamino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 60536898
[2-[(2-fluorophenyl)methylamino]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110900298
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 60538799
(3-hydroxypiperidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63107682
2-[[2-[(3S)-3-hydroxypiperidine-1-carbonyl]anilino]methyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 164632184
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
(3-hydroxypiperidin-1-yl)-[2-[(1-methylimidazol-2-yl)methylamino]phenyl]methanone
CID 154736364
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
7-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 60536669
[(3R)-3-hydroxypiperidin-1-yl]-[2-[2-[(2S)-oxolan-2-yl]ethylamino]phenyl]methanone
CID 99828541

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 60536693) is 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CNc3ccccc3C(=O)N3CCCC(O)C3)c2cc1C(C)C.
What is the InChIKey of 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is ACAYEKQTBIOGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16(2)21-13-22-18(12-25(30)32-24(22)11-17(21)3)14-27-23-9-5-4-8-20(23)26(31)28-10-6-7-19(29)15-28/h4-5,8-9,11-13,16,19,27,29H,6-7,10,14-15H2,1-3H3.
What are the key properties of 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 434.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-hydroxypiperidine-1-carbonyl)anilino]methyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 60536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).