N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H36N4O3 — CID 52656160

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCCCN1CCN(Cc3ccccc3)CC1)CC2
InChIInChI=1S/C26H36N4O3/c1-32-24-17-22-9-12-30(20-23(22)18-25(24)33-2)26(31)27-10-6-11-28-13-15-29(16-14-28)19-21-7-4-3-5-8-21/h3-5,7-8,17-18H,6,9-16,19-20H2,1-2H3,(H,27,31)
InChIKeyRTXGHVSQNMLMBN-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.98
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 52656160) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID52656160
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)NCCCN1CCN(Cc3ccccc3)CC1)CC2
InChIInChI=1S/C26H36N4O3/c1-32-24-17-22-9-12-30(20-23(22)18-25(24)33-2)26(31)27-10-6-11-28-13-15-29(16-14-28)19-21-7-4-3-5-8-21/h3-5,7-8,17-18H,6,9-16,19-20H2,1-2H3,(H,27,31)
InChIKeyRTXGHVSQNMLMBN-UHFFFAOYSA-N
XLogP2.98
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55633946
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzamide
CID 38410068
N-[3-[4-[(2-phenylphenyl)methyl]piperazin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10183577
N-[3-(4-benzylpiperazin-1-yl)propyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78866653
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
1-benzyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pyrazole-4-carboxamide
CID 87008701
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
carbamothioic S-acid;O-methyl N-[3-(4-benzylpiperazin-1-yl)propyl]carbamothioate
CID 88677924
6,7-dimethoxy-N-[[4-(methoxymethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 35689824
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 52656160) is N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)CN(C(=O)NCCCN1CCN(Cc3ccccc3)CC1)CC2.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RTXGHVSQNMLMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-32-24-17-22-9-12-30(20-23(22)18-25(24)33-2)26(31)27-10-6-11-28-13-15-29(16-14-28)19-21-7-4-3-5-8-21/h3-5,7-8,17-18H,6,9-16,19-20H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 52656160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).