N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H23ClN4O2 — CID 166429619

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)N=N1
InChIInChI=1S/C24H23ClN4O2/c1-2-3-12-24(27-28-24)13-14-26-22(30)21-15-17-8-4-5-9-18(17)16-29(21)23(31)19-10-6-7-11-20(19)25/h1,4-11,21H,3,12-16H2,(H,26,30)
InChIKeyYTWREFJBQDHJHO-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.99
Rot. Bonds7

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 166429619) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID166429619
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC#CCCC1(CCNC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)N=N1
InChIInChI=1S/C24H23ClN4O2/c1-2-3-12-24(27-28-24)13-14-26-22(30)21-15-17-8-4-5-9-18(17)16-29(21)23(31)19-10-6-7-11-20(19)25/h1,4-11,21H,3,12-16H2,(H,26,30)
InChIKeyYTWREFJBQDHJHO-UHFFFAOYSA-N
XLogP3.99
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112794635
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686
2-(2-chlorobenzoyl)-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112762661
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methoxyphenyl)methyl]azetidine-2-carboxamide
CID 166416704
N-[2-[(2-chlorobenzoyl)amino]ethyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131902391
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166416408
(3R)-2-benzoyl-N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2109635
(3S)-2-(2-chlorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2484122
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide
CID 166416836

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 166429619) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is C#CCCC1(CCNC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2Cl)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YTWREFJBQDHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2/c1-2-3-12-24(27-28-24)13-14-26-22(30)21-15-17-8-4-5-9-18(17)16-29(21)23(31)19-10-6-7-11-20(19)25/h1,4-11,21H,3,12-16H2,(H,26,30).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 434.93 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 166429619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).