2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide

C31H33N3O3 — CID 42762557

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
SMILESO=C(NCC1CCCO1)c1cc(NC(=O)C2CC2c2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H33N3O3/c35-30(32-19-25-11-6-16-37-25)28-17-24(33-31(36)27-18-26(27)22-8-2-1-3-9-22)12-13-29(28)34-15-14-21-7-4-5-10-23(21)20-34/h1-5,7-10,12-13,17,25-27H,6,11,14-16,18-20H2,(H,32,35)(H,33,36)
InChIKeyRXETVEXVQJZQIY-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.90
Rot. Bonds7

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide (PubChem CID 42762557) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
PubChem CID42762557
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
SMILESO=C(NCC1CCCO1)c1cc(NC(=O)C2CC2c2ccccc2)ccc1N1CCc2ccccc2C1
InChIInChI=1S/C31H33N3O3/c35-30(32-19-25-11-6-16-37-25)28-17-24(33-31(36)27-18-26(27)22-8-2-1-3-9-22)12-13-29(28)34-15-14-21-7-4-5-10-23(21)20-34/h1-5,7-10,12-13,17,25-27H,6,11,14-16,18-20H2,(H,32,35)(H,33,36)
InChIKeyRXETVEXVQJZQIY-UHFFFAOYSA-N
XLogP4.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 3894665
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3428509
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
cis-(1R,2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 41098263
5-[(2-phenylcyclopropanecarbonyl)amino]-2-piperidin-1-yl-N-propylbenzamide
CID 5040811
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751376
N-[3-(oxolan-2-ylmethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]naphthalene-1-carboxamide
CID 3994766
5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4007394
5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1063749
5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1063748

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide (CID 42762557) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide is O=C(NCC1CCCO1)c1cc(NC(=O)C2CC2c2ccccc2)ccc1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide?
The InChIKey is RXETVEXVQJZQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c35-30(32-19-25-11-6-16-37-25)28-17-24(33-31(36)27-18-26(27)22-8-2-1-3-9-22)12-13-29(28)34-15-14-21-7-4-5-10-23(21)20-34/h1-5,7-10,12-13,17,25-27H,6,11,14-16,18-20H2,(H,32,35)(H,33,36).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide has a molecular weight of 495.62 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide is sourced from PubChem (CID 42762557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).