4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide

C18H31N5O2 — CID 98345937

IUPAC4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCC(O)CC1)c1nnc2n1CCNCC2
InChIInChI=1S/C18H31N5O2/c1-12(2)11-15(20-18(25)13-3-5-14(24)6-4-13)17-22-21-16-7-8-19-9-10-23(16)17/h12-15,19,24H,3-11H2,1-2H3,(H,20,25)/t13?,14?,15-/m0/s1
InChIKeyOBYATSGQSCXLNI-NRXISQOPSA-N
MW349.48 g/mol
LogP1.18
Rot. Bonds5

About 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide

4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide (PubChem CID 98345937) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
PubChem CID98345937
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)C1CCC(O)CC1)c1nnc2n1CCNCC2
InChIInChI=1S/C18H31N5O2/c1-12(2)11-15(20-18(25)13-3-5-14(24)6-4-13)17-22-21-16-7-8-19-9-10-23(16)17/h12-15,19,24H,3-11H2,1-2H3,(H,20,25)/t13?,14?,15-/m0/s1
InChIKeyOBYATSGQSCXLNI-NRXISQOPSA-N
XLogP1.18
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,1-dioxothiane-4-carboxamide
CID 56706597
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 95191679
1-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclopropane-1-carboxamide
CID 95215321
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56704503
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1H-pyridine-2-carboxamide
CID 95188594
2-(3-methyl-1,2-oxazol-5-yl)-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 56718040
2-(3-methyl-1,2-oxazol-5-yl)-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]acetamide
CID 95219532
N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 56701409
2-amino-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]pyridine-4-carboxamide
CID 95212966
1-methyl-N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]indole-3-carboxamide
CID 95197148
4-methyl-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]benzenesulfonamide
CID 95197728
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 63007072

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide (CID 98345937) is 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide is CC(C)C[C@H](NC(=O)C1CCC(O)CC1)c1nnc2n1CCNCC2.
What is the InChIKey of 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide?
The InChIKey is OBYATSGQSCXLNI-NRXISQOPSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-12(2)11-15(20-18(25)13-3-5-14(24)6-4-13)17-22-21-16-7-8-19-9-10-23(16)17/h12-15,19,24H,3-11H2,1-2H3,(H,20,25)/t13?,14?,15-/m0/s1.
What are the key properties of 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide?
4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(1S)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98345937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).