N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H34N4O3 — CID 118264710

IUPACN-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(CNC(=O)N4CCc5ccccc5C4)CC1)C(C3)C2
InChIInChI=1S/C26H34N4O3/c27-22(31)26-11-16-9-19(12-26)21(20(10-16)13-26)29-23(32)25(6-7-25)15-28-24(33)30-8-5-17-3-1-2-4-18(17)14-30/h1-4,16,19-21H,5-15H2,(H2,27,31)(H,28,33)(H,29,32)
InChIKeyUMCPVTGMESFQDE-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.33
Rot. Bonds5

About N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 118264710) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID118264710
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC NameN-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(CNC(=O)N4CCc5ccccc5C4)CC1)C(C3)C2
InChIInChI=1S/C26H34N4O3/c27-22(31)26-11-16-9-19(12-26)21(20(10-16)13-26)29-23(32)25(6-7-25)15-28-24(33)30-8-5-17-3-1-2-4-18(17)14-30/h1-4,16,19-21H,5-15H2,(H2,27,31)(H,28,33)(H,29,32)
InChIKeyUMCPVTGMESFQDE-UHFFFAOYSA-N
XLogP2.33
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
CID 118035341
N-[[1-(4-methylphenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113213995
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 113214312
4-[[2-methyl-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoyl]amino]adamantane-1-carboxylic acid
CID 25210614
(5S)-3-[benzyl(methyl)amino]-N-(5-carbamoyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 52939874
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146
N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]adamantane-1-carboxamide
CID 97042620
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8513279

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 118264710) is N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1(CNC(=O)N4CCc5ccccc5C4)CC1)C(C3)C2.
What is the InChIKey of N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UMCPVTGMESFQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c27-22(31)26-11-16-9-19(12-26)21(20(10-16)13-26)29-23(32)25(6-7-25)15-28-24(33)30-8-5-17-3-1-2-4-18(17)14-30/h1-4,16,19-21H,5-15H2,(H2,27,31)(H,28,33)(H,29,32).
What are the key properties of N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 450.58 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 118264710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).