N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

C23H20N4O2 — CID 42198262

IUPACN-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccnc1)CC2)c1ccncc1
InChIInChI=1S/C23H20N4O2/c28-22(6-3-17-2-1-10-25-15-17)27-13-9-18-4-5-21(14-20(18)16-27)26-23(29)19-7-11-24-12-8-19/h1-8,10-12,14-15H,9,13,16H2,(H,26,29)/b6-3+
InChIKeyTUGAKTZMFUITEG-ZZXKWVIFSA-N
MW384.44 g/mol
LogP3.33
Rot. Bonds4

About N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide

N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (PubChem CID 42198262) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
PubChem CID42198262
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC NameN-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccnc1)CC2)c1ccncc1
InChIInChI=1S/C23H20N4O2/c28-22(6-3-17-2-1-10-25-15-17)27-13-9-18-4-5-21(14-20(18)16-27)26-23(29)19-7-11-24-12-8-19/h1-8,10-12,14-15H,9,13,16H2,(H,26,29)/b6-3+
InChIKeyTUGAKTZMFUITEG-ZZXKWVIFSA-N
XLogP3.33
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 56716133
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
CID 26396591
N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]pyridine-4-carboxamide
CID 112506253
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxoprop-1-enyl]-N-hydroxybenzamide
CID 142672640
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
1-(5,8-dichloro-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 68516173
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
3,4-dichloro-N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943514

Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The IUPAC name of N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide (CID 42198262) is N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)CN(C(=O)/C=C/c1cccnc1)CC2)c1ccncc1.
What is the InChIKey of N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
The InChIKey is TUGAKTZMFUITEG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H20N4O2/c28-22(6-3-17-2-1-10-25-15-17)27-13-9-18-4-5-21(14-20(18)16-27)26-23(29)19-7-11-24-12-8-19/h1-8,10-12,14-15H,9,13,16H2,(H,26,29)/b6-3+.
What are the key properties of N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide?
N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-3-pyridin-3-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide is sourced from PubChem (CID 42198262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).