N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C22H27N3O2 — CID 68752010

IUPACN-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@H](C)CC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-16(2)14-21(26)23-19-8-10-20(11-9-19)24-22(27)25-13-12-17-6-4-5-7-18(17)15-25/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyLRBBHPOHLZOMTR-INIZCTEOSA-N
MW365.48 g/mol
LogP4.65
Rot. Bonds5

About N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 68752010) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID68752010
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC[C@H](C)CC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O2/c1-3-16(2)14-21(26)23-19-8-10-20(11-9-19)24-22(27)25-13-12-17-6-4-5-7-18(17)15-25/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1
InChIKeyLRBBHPOHLZOMTR-INIZCTEOSA-N
XLogP4.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68753684
N-[3-methyl-4-(propanoylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47039755
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
N-[4-(5-phenylpent-1-enyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 68746516
N-(4-acetyl-3-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20716372
[2-(4-chloroanilino)-2-oxoethyl]-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-methylazanium
CID 8815524
N-(2-ethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 6469538

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 68752010) is N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC[C@H](C)CC(=O)Nc1ccc(NC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is LRBBHPOHLZOMTR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-16(2)14-21(26)23-19-8-10-20(11-9-19)24-22(27)25-13-12-17-6-4-5-7-18(17)15-25/h4-11,16H,3,12-15H2,1-2H3,(H,23,26)(H,24,27)/t16-/m0/s1.
What are the key properties of N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S)-3-methylpentanoyl]amino]phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 68752010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).