3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride

C17H31Cl2N5O — CID 154895873

IUPAC3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C17H29N5O.2ClH/c18-8-7-17(23)19-12-14-11-16-13-21(9-4-10-22(16)20-14)15-5-2-1-3-6-15;;/h11,15H,1-10,12-13,18H2,(H,19,23);2*1H
InChIKeyFRWPFTMFYBAVDI-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.23
Rot. Bonds5

About 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride

3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride (PubChem CID 154895873) has the molecular formula C17H31Cl2N5O and a molecular weight of 392.38 g/mol. Its IUPAC name is 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride
PubChem CID154895873
Molecular FormulaC17H31Cl2N5O
Molecular Weight392.38 g/mol
Exact Mass391.19
IUPAC Name3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride
SMILESCl.Cl.NCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2
InChIInChI=1S/C17H29N5O.2ClH/c18-8-7-17(23)19-12-14-11-16-13-21(9-4-10-22(16)20-14)15-5-2-1-3-6-15;;/h11,15H,1-10,12-13,18H2,(H,19,23);2*1H
InChIKeyFRWPFTMFYBAVDI-UHFFFAOYSA-N
XLogP2.23
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-phenoxyacetamide
CID 72861549
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide
CID 70785676
3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide
CID 133123817
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 70739202
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-hydroxypyridine-2-carboxamide
CID 86283274
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylbenzamide
CID 70742620
(2S)-2-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 154898545
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-pyridin-3-ylpropanamide
CID 70760472
N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 72908965
(2S)-2-amino-N-[(5-cyclohexyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-hydroxypropanamide;dihydrochloride
CID 154896797
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 70715178
N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-ethyl-5-methylpyrazole-4-carboxamide
CID 72925184

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride (CID 154895873) is 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride is Cl.Cl.NCCC(=O)NCc1cc2n(n1)CCCN(C1CCCCC1)C2.
What is the InChIKey of 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride?
The InChIKey is FRWPFTMFYBAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O.2ClH/c18-8-7-17(23)19-12-14-11-16-13-21(9-4-10-22(16)20-14)15-5-2-1-3-6-15;;/h11,15H,1-10,12-13,18H2,(H,19,23);2*1H.
What are the key properties of 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride?
3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride has a molecular weight of 392.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-cyclohexyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide;dihydrochloride is sourced from PubChem (CID 154895873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).