N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide

C20H30N4O — CID 97079302

IUPACN-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1nnc2n1CCC2
InChIInChI=1S/C20H30N4O/c1-11(2)18(19-23-22-16-4-3-5-24(16)19)21-20(25)17-14-7-12-6-13(9-14)10-15(17)8-12/h11-15,17-18H,3-10H2,1-2H3,(H,21,25)/t12?,13?,14?,15?,17?,18-/m1/s1
InChIKeyYCKGRCVCTPPAJD-NEPSPCKVSA-N
MW342.49 g/mol
LogP3.11
Rot. Bonds4

About N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide

N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide (PubChem CID 97079302) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
PubChem CID97079302
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1nnc2n1CCC2
InChIInChI=1S/C20H30N4O/c1-11(2)18(19-23-22-16-4-3-5-24(16)19)21-20(25)17-14-7-12-6-13(9-14)10-15(17)8-12/h11-15,17-18H,3-10H2,1-2H3,(H,21,25)/t12?,13?,14?,15?,17?,18-/m1/s1
InChIKeyYCKGRCVCTPPAJD-NEPSPCKVSA-N
XLogP3.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[(1R,2S)-2-methylcyclopropyl]urea
CID 98790776
1-cyclohexyl-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]urea
CID 95353359
(E)-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-4-(dimethylamino)but-2-enamide
CID 146100978
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2,4-difluoro-6-hydroxybenzamide
CID 95971884
1-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 71981454
1-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-3-(1,4-dioxaspiro[4.5]decan-8-yl)urea
CID 99805598
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-1-methylurea
CID 97223723
2-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]propanamide
CID 43698134
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-(methylamino)propanamide
CID 62637463
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
(2R,5S)-5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102944786
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 75463597

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide?
The IUPAC name of N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide (CID 97079302) is N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide is CC(C)[C@@H](NC(=O)C1C2CC3CC(C2)CC1C3)c1nnc2n1CCC2.
What is the InChIKey of N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide?
The InChIKey is YCKGRCVCTPPAJD-NEPSPCKVSA-N. The full InChI is InChI=1S/C20H30N4O/c1-11(2)18(19-23-22-16-4-3-5-24(16)19)21-20(25)17-14-7-12-6-13(9-14)10-15(17)8-12/h11-15,17-18H,3-10H2,1-2H3,(H,21,25)/t12?,13?,14?,15?,17?,18-/m1/s1.
What are the key properties of N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide?
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]adamantane-2-carboxamide is sourced from PubChem (CID 97079302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).