N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H30N4O2 — CID 99806939

IUPACN-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)CNC(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C24H30N4O2/c1-19-7-9-22(10-8-19)26-12-4-13-27(16-15-26)23(29)17-25-24(30)28-14-11-20-5-2-3-6-21(20)18-28/h2-3,5-10H,4,11-18H2,1H3,(H,25,30)
InChIKeySYHOCQPZZGKNIG-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.80
Rot. Bonds3

About N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 99806939) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID99806939
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC NameN-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccc(N2CCCN(C(=O)CNC(=O)N3CCc4ccccc4C3)CC2)cc1
InChIInChI=1S/C24H30N4O2/c1-19-7-9-22(10-8-19)26-12-4-13-27(16-15-26)23(29)17-25-24(30)28-14-11-20-5-2-3-6-21(20)18-28/h2-3,5-10H,4,11-18H2,1H3,(H,25,30)
InChIKeySYHOCQPZZGKNIG-UHFFFAOYSA-N
XLogP2.80
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N'-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946842
N-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86937485
N-[[1-(4-methylphenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113213995
N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119647329
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119595767
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
CID 108948179
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119624474
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 99806939) is N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccc(N2CCCN(C(=O)CNC(=O)N3CCc4ccccc4C3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SYHOCQPZZGKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-19-7-9-22(10-8-19)26-12-4-13-27(16-15-26)23(29)17-25-24(30)28-14-11-20-5-2-3-6-21(20)18-28/h2-3,5-10H,4,11-18H2,1H3,(H,25,30).
What are the key properties of N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 99806939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).