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

C29H31N3O4 — CID 3894665

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-24(27)29(34)31-22-12-13-26(32-15-14-20-7-2-3-8-21(20)19-32)25(17-22)28(33)30-18-23-9-6-16-36-23/h2-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyXQTQOVABVVHBQQ-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.42
Rot. Bonds7

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 3894665) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID3894665
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-24(27)29(34)31-22-12-13-26(32-15-14-20-7-2-3-8-21(20)19-32)25(17-22)28(33)30-18-23-9-6-16-36-23/h2-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1H3,(H,30,33)(H,31,34)
InChIKeyXQTQOVABVVHBQQ-UHFFFAOYSA-N
XLogP4.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2,3-dimethylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3428509
5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 42756145
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(oxolan-2-ylmethyl)-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 42762557
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 1066393
5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4992550
5-[(3,5-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3929795
2-methoxy-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 42427479
5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1063749
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-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1063748
5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 5177312
5-[(2-methylbenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3283955

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide (CID 3894665) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is COc1ccccc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCC2CCCO2)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is XQTQOVABVVHBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-35-27-11-5-4-10-24(27)29(34)31-22-12-13-26(32-15-14-20-7-2-3-8-21(20)19-32)25(17-22)28(33)30-18-23-9-6-16-36-23/h2-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 485.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-methoxybenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 3894665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).