2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C23H25N3O2 — CID 172889234

IUPAC2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC=CC(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C1
InChIInChI=1S/C23H25N3O2/c1-2-22(27)26-14-11-17-15-18(5-6-19(17)16-26)23(28)24-20-7-9-21(10-8-20)25-12-3-4-13-25/h2,5-10,15H,1,3-4,11-14,16H2,(H,24,28)
InChIKeyDXBNGNHYJDQYSN-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.61
Rot. Bonds4

About 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 172889234) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID172889234
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESC=CC(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C1
InChIInChI=1S/C23H25N3O2/c1-2-22(27)26-14-11-17-15-18(5-6-19(17)16-26)23(28)24-20-7-9-21(10-8-20)25-12-3-4-13-25/h2,5-10,15H,1,3-4,11-14,16H2,(H,24,28)
InChIKeyDXBNGNHYJDQYSN-UHFFFAOYSA-N
XLogP3.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-oxopyrrolidin-1-yl)-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922377
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
1-N-(4-methylphenyl)-4-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-dicarboxamide
CID 109049443
4-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoyl)phenyl]piperazin-1-yl]benzoic acid
CID 59318101
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
N-(4-piperidin-1-ylphenyl)-4-prop-2-enoxybenzamide
CID 39693235
4-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoic acid
CID 18876241
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
2-amino-N-(4-piperidin-1-ylphenyl)pyridine-4-carboxamide
CID 110862205
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 172889234) is 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is C=CC(=O)N1CCc2cc(C(=O)Nc3ccc(N4CCCC4)cc3)ccc2C1.
What is the InChIKey of 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is DXBNGNHYJDQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-2-22(27)26-14-11-17-15-18(5-6-19(17)16-26)23(28)24-20-7-9-21(10-8-20)25-12-3-4-13-25/h2,5-10,15H,1,3-4,11-14,16H2,(H,24,28).
What are the key properties of 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyl-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 172889234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).