(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide

C18H18ClN3O4 — CID 50965232

IUPAC(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C18H18ClN3O4/c19-17-4-2-12(8-20-17)21-18(24)22-6-5-13(14(23)9-22)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8,13-14,23H,5-6,9-10H2,(H,21,24)/t13-,14+/m0/s1
InChIKeyMLVDETXXFXHDRS-UONOGXRCSA-N
MW375.81 g/mol
LogP2.85
Rot. Bonds2

About (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide

(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide (PubChem CID 50965232) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
PubChem CID50965232
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1
InChIInChI=1S/C18H18ClN3O4/c19-17-4-2-12(8-20-17)21-18(24)22-6-5-13(14(23)9-22)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8,13-14,23H,5-6,9-10H2,(H,21,24)/t13-,14+/m0/s1
InChIKeyMLVDETXXFXHDRS-UONOGXRCSA-N
XLogP2.85
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
N-(6-chloro-3-pyridinyl)-3-cyclopropylpyrrolidine-1-carboxamide
CID 146084912
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
CID 154886027
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
7-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90630892
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
(3R,4R)-N-(1,3-benzodioxol-5-yl)-3-fluoro-4-hydroxypyrrolidine-1-carboxamide
CID 131923741
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 118789483

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide?
The IUPAC name of (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide (CID 50965232) is (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide is O=C(Nc1ccc(Cl)nc1)N1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide?
The InChIKey is MLVDETXXFXHDRS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-17-4-2-12(8-20-17)21-18(24)22-6-5-13(14(23)9-22)11-1-3-15-16(7-11)26-10-25-15/h1-4,7-8,13-14,23H,5-6,9-10H2,(H,21,24)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide?
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide has a molecular weight of 375.81 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 50965232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).