N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H26N4O2 — CID 119521756

IUPACN-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(CN)NC(=O)CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N4O2/c1-17(2,12-18)20-15(22)7-9-19-16(23)21-10-8-13-5-3-4-6-14(13)11-21/h3-6H,7-12,18H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyYURDBEZFUWXAHQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.00
Rot. Bonds5

About N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 119521756) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID119521756
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(C)(CN)NC(=O)CCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N4O2/c1-17(2,12-18)20-15(22)7-9-19-16(23)21-10-8-13-5-3-4-6-14(13)11-21/h3-6H,7-12,18H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyYURDBEZFUWXAHQ-UHFFFAOYSA-N
XLogP1.00
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-methylbutanoic acid
CID 119360066
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119581710
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
(2R)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]-3-phenylpropanoic acid
CID 119367184
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-[3-oxo-3-(pyrrolidin-2-ylmethylamino)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119510309
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 119523145
1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoyl]piperidine-4-carboxylic acid
CID 119349582
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 119521756) is N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(C)(CN)NC(=O)CCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is YURDBEZFUWXAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-17(2,12-18)20-15(22)7-9-19-16(23)21-10-8-13-5-3-4-6-14(13)11-21/h3-6H,7-12,18H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-amino-2-methylpropan-2-yl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 119521756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).