(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide

C18H23N2O3+ — CID 9304739

IUPAC(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1cc2oc(=O)cc(C[NH+]3CCC[C@H](C(N)=O)C3)c2cc1C
InChIInChI=1S/C18H22N2O3/c1-11-6-15-14(8-17(21)23-16(15)7-12(11)2)10-20-5-3-4-13(9-20)18(19)22/h6-8,13H,3-5,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1
InChIKeyGUJOLHPZUWIGRC-ZDUSSCGKSA-O
MW315.39 g/mol
LogP0.69
Rot. Bonds3

About (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide

(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 9304739) has the molecular formula C18H23N2O3+ and a molecular weight of 315.39 g/mol. Its IUPAC name is (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID9304739
Molecular FormulaC18H23N2O3+
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESCc1cc2oc(=O)cc(C[NH+]3CCC[C@H](C(N)=O)C3)c2cc1C
InChIInChI=1S/C18H22N2O3/c1-11-6-15-14(8-17(21)23-16(15)7-12(11)2)10-20-5-3-4-13(9-20)18(19)22/h6-8,13H,3-5,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1
InChIKeyGUJOLHPZUWIGRC-ZDUSSCGKSA-O
XLogP0.69
TPSA77.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide 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

ethyl (3R)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidin-1-ium-3-carboxylate
CID 2463919
4-[[(3R)-3-(hydroxymethyl)piperidin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8547498
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
cyclopentyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-dimethylazanium
CID 8875827
cycloheptyl-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9265963
4-[[(2-hydroxycyclopentyl)methyl-methylamino]methyl]-6,7-dimethylchromen-2-one
CID 109397687
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
(3R)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8545953
(3S)-1-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 9305149
(3R)-1-[(3-fluorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6938400

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide (CID 9304739) is (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide is Cc1cc2oc(=O)cc(C[NH+]3CCC[C@H](C(N)=O)C3)c2cc1C.
What is the InChIKey of (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is GUJOLHPZUWIGRC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H22N2O3/c1-11-6-15-14(8-17(21)23-16(15)7-12(11)2)10-20-5-3-4-13(9-20)18(19)22/h6-8,13H,3-5,9-10H2,1-2H3,(H2,19,22)/p+1/t13-/m0/s1.
What are the key properties of (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 315.39 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).