N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide

C25H27N5O2 — CID 131680965

IUPACN-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C25H27N5O2/c31-22(17-19-7-3-1-4-8-19)29-15-13-25(18-29)12-11-21-27-28-23(30(21)16-14-25)24(32)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,26,32)
InChIKeyASYMCJLNMIZRSO-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.33
Rot. Bonds4

About N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide

N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide (PubChem CID 131680965) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
PubChem CID131680965
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C25H27N5O2/c31-22(17-19-7-3-1-4-8-19)29-15-13-25(18-29)12-11-21-27-28-23(30(21)16-14-25)24(32)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,26,32)
InChIKeyASYMCJLNMIZRSO-UHFFFAOYSA-N
XLogP3.33
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131680856
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-phenylethanone
CID 82038242
1-(2-azaspiro[4.5]decan-2-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633604
N-(2-methoxyethyl)-1'-(3-propan-2-yloxybenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131696627
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
N-phenyl-4-(2-phenylacetyl)-1,4-diazepane-1-carboxamide
CID 110811558
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
2-(4-aminophenyl)-1-(2-azaspiro[4.5]decan-2-yl)ethanone
CID 119805305
1'-(3-fluoropropanoyl)-2-phenylspiro[6,7,9,10-tetrahydropyrimido[1,2-a]azepine-8,3'-pyrrolidine]-4-one
CID 131696442

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The IUPAC name of N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide (CID 131680965) is N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide.
What is the SMILES notation for N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The canonical SMILES for N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide is O=C(Nc1ccccc1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
The InChIKey is ASYMCJLNMIZRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c31-22(17-19-7-3-1-4-8-19)29-15-13-25(18-29)12-11-21-27-28-23(30(21)16-14-25)24(32)26-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,26,32).
What are the key properties of N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide is sourced from PubChem (CID 131680965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).