N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

C20H24N6O2 — CID 45200763

IUPACN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cccnc4)n3CC2)o1
InChIInChI=1S/C20H24N6O2/c1-14-5-6-17(28-14)13-25-9-7-18-23-24-19(26(18)11-10-25)15(2)22-20(27)16-4-3-8-21-12-16/h3-6,8,12,15H,7,9-11,13H2,1-2H3,(H,22,27)
InChIKeyVGGCWRADVNOYRE-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.12
Rot. Bonds5

About N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide

N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (PubChem CID 45200763) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
PubChem CID45200763
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC NameN-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
SMILESCc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cccnc4)n3CC2)o1
InChIInChI=1S/C20H24N6O2/c1-14-5-6-17(28-14)13-25-9-7-18-23-24-19(26(18)11-10-25)15(2)22-20(27)16-4-3-8-21-12-16/h3-6,8,12,15H,7,9-11,13H2,1-2H3,(H,22,27)
InChIKeyVGGCWRADVNOYRE-UHFFFAOYSA-N
XLogP2.12
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[1-[7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 45202088
7-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 25295315
N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 45200657
N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 29255379
N-[1-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45246689
N-[1-[7-[3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 74417278
N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 25296487
N-[(1S)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26349475
N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide
CID 42498918
N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45222076
N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45211508
N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26347810

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide (CID 45200763) is N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is Cc1ccc(CN2CCc3nnc(C(C)NC(=O)c4cccnc4)n3CC2)o1.
What is the InChIKey of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
The InChIKey is VGGCWRADVNOYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-14-5-6-17(28-14)13-25-9-7-18-23-24-19(26(18)11-10-25)15(2)22-20(27)16-4-3-8-21-12-16/h3-6,8,12,15H,7,9-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide?
N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 45200763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).