1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide

C16H18N2O4 — CID 51980812

IUPAC1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1
InChIInChI=1S/C16H18N2O4/c17-14(19)10-5-7-18(8-6-10)15(20)13-9-11-3-1-2-4-12(11)16(21)22-13/h1-4,10,13H,5-9H2,(H2,17,19)/t13-/m0/s1
InChIKeyQNWCYJSEJPRDTO-ZDUSSCGKSA-N
MW302.33 g/mol
LogP0.49
Rot. Bonds2

About 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide

1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide (PubChem CID 51980812) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
PubChem CID51980812
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1
InChIInChI=1S/C16H18N2O4/c17-14(19)10-5-7-18(8-6-10)15(20)13-9-11-3-1-2-4-12(11)16(21)22-13/h1-4,10,13H,5-9H2,(H2,17,19)/t13-/m0/s1
InChIKeyQNWCYJSEJPRDTO-ZDUSSCGKSA-N
XLogP0.49
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-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

3-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 119035696
3-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43055458
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 8570486
(3S)-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 35858470
N-(4-fluorophenyl)-4-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperazine-1-carboxamide
CID 37443076
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43027644
1-[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 3158090
3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51262959
(3R)-3-[4-(2,6-difluorophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 26539460
3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 43019866
[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 51238687
ethyl N-[(3R)-1-[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidin-3-yl]carbamate
CID 94140930

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide (CID 51980812) is 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1.
What is the InChIKey of 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide?
The InChIKey is QNWCYJSEJPRDTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N2O4/c17-14(19)10-5-7-18(8-6-10)15(20)13-9-11-3-1-2-4-12(11)16(21)22-13/h1-4,10,13H,5-9H2,(H2,17,19)/t13-/m0/s1.
What are the key properties of 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide?
1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 51980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).