(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

C22H26N6O3 — CID 42325672

IUPAC(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N3CCc4nnc(CNC(=O)[C@@H]5CCOC5)n4CC3)cc2c1
InChIInChI=1S/C22H26N6O3/c1-14-2-3-17-16(10-14)11-18(24-17)22(30)27-6-4-19-25-26-20(28(19)8-7-27)12-23-21(29)15-5-9-31-13-15/h2-3,10-11,15,24H,4-9,12-13H2,1H3,(H,23,29)/t15-/m1/s1
InChIKeyPSSCSKGVQOMOSJ-OAHLLOKOSA-N
MW422.49 g/mol
LogP1.42
Rot. Bonds4

About (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (PubChem CID 42325672) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
PubChem CID42325672
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCc1ccc2[nH]c(C(=O)N3CCc4nnc(CNC(=O)[C@@H]5CCOC5)n4CC3)cc2c1
InChIInChI=1S/C22H26N6O3/c1-14-2-3-17-16(10-14)11-18(24-17)22(30)27-6-4-19-25-26-20(28(19)8-7-27)12-23-21(29)15-5-9-31-13-15/h2-3,10-11,15,24H,4-9,12-13H2,1H3,(H,23,29)/t15-/m1/s1
InChIKeyPSSCSKGVQOMOSJ-OAHLLOKOSA-N
XLogP1.42
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42318316
(5-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 4210929
N-[[7-(3-methylthiophene-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
CID 42248539
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45178255
1-(5-methyl-1H-indole-2-carbonyl)piperidine-4-carboxamide
CID 7326182
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852384
N-[[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 126462879
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 42362956
(3S)-N-[[7-[(E)-3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42457198
N-[[7-[3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 75099150
N-[[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45185451

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (CID 42325672) is (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is Cc1ccc2[nH]c(C(=O)N3CCc4nnc(CNC(=O)[C@@H]5CCOC5)n4CC3)cc2c1.
What is the InChIKey of (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The InChIKey is PSSCSKGVQOMOSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-14-2-3-17-16(10-14)11-18(24-17)22(30)27-6-4-19-25-26-20(28(19)8-7-27)12-23-21(29)15-5-9-31-13-15/h2-3,10-11,15,24H,4-9,12-13H2,1H3,(H,23,29)/t15-/m1/s1.
What are the key properties of (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 42325672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).