N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide

C23H30N6O2 — CID 78830545

IUPACN-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
SMILESO=C(CN1CCCC1c1nnc2n1CCCCC2)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C23H30N6O2/c30-21(25-18-8-4-3-7-17(18)23(31)24-16-11-12-16)15-28-13-6-9-19(28)22-27-26-20-10-2-1-5-14-29(20)22/h3-4,7-8,16,19H,1-2,5-6,9-15H2,(H,24,31)(H,25,30)
InChIKeyXIYLNVCJKUMCMC-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.67
Rot. Bonds6

About N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide

N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide (PubChem CID 78830545) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
PubChem CID78830545
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC NameN-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
SMILESO=C(CN1CCCC1c1nnc2n1CCCCC2)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C23H30N6O2/c30-21(25-18-8-4-3-7-17(18)23(31)24-16-11-12-16)15-28-13-6-9-19(28)22-27-26-20-10-2-1-5-14-29(20)22/h3-4,7-8,16,19H,1-2,5-6,9-15H2,(H,24,31)(H,25,30)
InChIKeyXIYLNVCJKUMCMC-UHFFFAOYSA-N
XLogP2.67
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide with MolForge

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Related Compounds

N-cyclopentyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]benzamide
CID 9166376
N-cyclopropyl-2-[[2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]acetyl]amino]benzamide
CID 9292689
N-cyclopentyl-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]benzamide
CID 46800658
methyl 2-[(2R)-1-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]piperidin-2-yl]acetate
CID 51965662
2-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-cyclopentylbenzamide
CID 41228935
N-cyclopentyl-2-[[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 46615258
1-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530807
2-[3-(azocan-1-yl)propanoylamino]-N-cyclopropylbenzamide
CID 24588779
1-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]-N-(2,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406317
2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]acetyl]amino]-N-cyclopropylbenzamide
CID 8704585
N-cyclopropyl-2-[(2-morpholin-4-ylacetyl)amino]benzamide
CID 2697520
2-oxo-N-(2-propan-2-ylphenyl)-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetamide
CID 96541072

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The IUPAC name of N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide (CID 78830545) is N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide is O=C(CN1CCCC1c1nnc2n1CCCCC2)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The InChIKey is XIYLNVCJKUMCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c30-21(25-18-8-4-3-7-17(18)23(31)24-16-11-12-16)15-28-13-6-9-19(28)22-27-26-20-10-2-1-5-14-29(20)22/h3-4,7-8,16,19H,1-2,5-6,9-15H2,(H,24,31)(H,25,30).
What are the key properties of N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide has a molecular weight of 422.53 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 78830545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).