(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone

C19H20N2O4 — CID 42151891

IUPAC(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone
SMILESCOc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1
InChIInChI=1S/C19H20N2O4/c1-25-17-6-2-4-15(12-17)18(22)16-5-3-9-20(13-16)19(23)14-7-10-21(24)11-8-14/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3/t16-/m0/s1
InChIKeyKBIYCHVJCKKGEQ-INIZCTEOSA-N
MW340.38 g/mol
LogP2.06
Rot. Bonds4

About (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone

(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone (PubChem CID 42151891) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone
PubChem CID42151891
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone
SMILESCOc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1
InChIInChI=1S/C19H20N2O4/c1-25-17-6-2-4-15(12-17)18(22)16-5-3-9-20(13-16)19(23)14-7-10-21(24)11-8-14/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3/t16-/m0/s1
InChIKeyKBIYCHVJCKKGEQ-INIZCTEOSA-N
XLogP2.06
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methoxybenzoyl)piperidin-3-yl]-(4-methylphenyl)methanone
CID 110394605
(3-methoxyphenyl)-(1-methylpiperidin-3-yl)methanone
CID 82389965
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
(3-methoxyphenyl)-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]methanone
CID 56897529
[(3S)-1-(3-ethynylbenzoyl)piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 26409527
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
(3-methoxyphenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868482

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone (CID 42151891) is (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone is COc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc[n+]([O-])cc3)C2)c1.
What is the InChIKey of (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone?
The InChIKey is KBIYCHVJCKKGEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-17-6-2-4-15(12-17)18(22)16-5-3-9-20(13-16)19(23)14-7-10-21(24)11-8-14/h2,4,6-8,10-12,16H,3,5,9,13H2,1H3/t16-/m0/s1.
What are the key properties of (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone?
(3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[(3S)-1-(1-oxidopyridin-1-ium-4-carbonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 42151891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).