N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C30H36N4O — CID 10183577

IUPACN-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C30H36N4O/c35-30(34-18-15-25-9-4-5-12-27(25)24-34)31-16-8-17-32-19-21-33(22-20-32)23-28-13-6-7-14-29(28)26-10-2-1-3-11-26/h1-7,9-14H,8,15-24H2,(H,31,35)
InChIKeyGDNNRWDLTGNJIL-UHFFFAOYSA-N
MW468.65 g/mol
LogP4.63
Rot. Bonds7

About N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 10183577) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID10183577
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC NameN-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C30H36N4O/c35-30(34-18-15-25-9-4-5-12-27(25)24-34)31-16-8-17-32-19-21-33(22-20-32)23-28-13-6-7-14-29(28)26-10-2-1-3-11-26/h1-7,9-14H,8,15-24H2,(H,31,35)
InChIKeyGDNNRWDLTGNJIL-UHFFFAOYSA-N
XLogP4.63
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N'-methyl-N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946940
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-phenylbenzenesulfonamide;hydrochloride
CID 21091864
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87005803
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546
3-[(7-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122018861
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 10183577) is N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2-c2ccccc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GDNNRWDLTGNJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O/c35-30(34-18-15-25-9-4-5-12-27(25)24-34)31-16-8-17-32-19-21-33(22-20-32)23-28-13-6-7-14-29(28)26-10-2-1-3-11-26/h1-7,9-14H,8,15-24H2,(H,31,35).
What are the key properties of N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 468.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 10183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).