[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid

C19H19N3O3 — CID 69311825

IUPAC[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)/C=C/c2cccc(N3CCCC3)n2)cc1
InChIInChI=1S/C19H19N3O3/c23-17(14-6-8-16(9-7-14)21-19(24)25)11-10-15-4-3-5-18(20-15)22-12-1-2-13-22/h3-11,21H,1-2,12-13H2,(H,24,25)/b11-10+
InChIKeyWOZDODDKHLTQRH-ZHACJKMWSA-N
MW337.38 g/mol
LogP3.67
Rot. Bonds5

About [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid

[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid (PubChem CID 69311825) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
PubChem CID69311825
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=O)/C=C/c2cccc(N3CCCC3)n2)cc1
InChIInChI=1S/C19H19N3O3/c23-17(14-6-8-16(9-7-14)21-19(24)25)11-10-15-4-3-5-18(20-15)22-12-1-2-13-22/h3-11,21H,1-2,12-13H2,(H,24,25)/b11-10+
InChIKeyWOZDODDKHLTQRH-ZHACJKMWSA-N
XLogP3.67
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]oxamide
CID 67014396
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
CID 69311769
1-[2-[[2-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]anilino]-2-oxoacetyl]amino]acetyl]piperidine-4-carboxylic acid
CID 69307126
(1-methylpyrrol-3-yl) N-[4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013315
piperidin-4-yl N-[4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamate
CID 67013581
2-(3,5-dimethylpyrazol-1-yl)ethyl N-[4-[(E)-3-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]prop-2-enoyl]phenyl]carbamate
CID 69309125
4-[(E)-3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoyl azide
CID 140527248
ethyl N-[4-[3-(4-piperidin-1-ylquinolin-2-yl)prop-2-enoyl]phenyl]carbamate
CID 67014201
3-[6-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67366361
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
(E)-N-hydroxy-3-[6-[(E)-3-(4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206197
N-(3,4-dimethylphenyl)-6-pyrrolidin-1-ylpyridine-2-carboxamide
CID 84573565

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid?
The IUPAC name of [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid (CID 69311825) is [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)/C=C/c2cccc(N3CCCC3)n2)cc1.
What is the InChIKey of [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid?
The InChIKey is WOZDODDKHLTQRH-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-17(14-6-8-16(9-7-14)21-19(24)25)11-10-15-4-3-5-18(20-15)22-12-1-2-13-22/h3-11,21H,1-2,12-13H2,(H,24,25)/b11-10+.
What are the key properties of [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid?
[4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid has a molecular weight of 337.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(6-pyrrolidin-1-yl-2-pyridinyl)prop-2-enoyl]phenyl]carbamic acid is sourced from PubChem (CID 69311825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).