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

C23H29N5O2 — CID 131680856

IUPACN-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESO=C(NCC1CC1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H29N5O2/c29-20(14-17-4-2-1-3-5-17)27-12-10-23(16-27)9-8-19-25-26-21(28(19)13-11-23)22(30)24-15-18-6-7-18/h1-5,18H,6-16H2,(H,24,30)
InChIKeyDDWZQSSMCICEOD-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.22
Rot. Bonds5

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

N-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide (PubChem CID 131680856) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
PubChem CID131680856
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
SMILESO=C(NCC1CC1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C23H29N5O2/c29-20(14-17-4-2-1-3-5-17)27-12-10-23(16-27)9-8-19-25-26-21(28(19)13-11-23)22(30)24-15-18-6-7-18/h1-5,18H,6-16H2,(H,24,30)
InChIKeyDDWZQSSMCICEOD-UHFFFAOYSA-N
XLogP2.22
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(2-azaspiro[4.5]decan-2-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633604
N-(cyclopropylmethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-6,4'-piperidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155851097
N-cyclopentyl-1'-(5-methylfuran-2-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 155870670
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
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-phenylethanone
CID 82038242
N-[2-(dimethylamino)ethyl]-1'-(3,5-dimethylbenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866108
2-(1-methylpyrrolidin-3-yl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72880029
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
N-[(4-chlorocyclohexyl)methyl]-2-phenylacetamide
CID 114147876
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
2-(cyclopropylmethyl)-9-[2-(4-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72923432

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-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-(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) is N-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(NCC1CC1)c1nnc2n1CCC1(CC2)CCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of N-(cyclopropylmethyl)-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 DDWZQSSMCICEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-20(14-17-4-2-1-3-5-17)27-12-10-23(16-27)9-8-19-25-26-21(28(19)13-11-23)22(30)24-15-18-6-7-18/h1-5,18H,6-16H2,(H,24,30).
What are the key properties of N-(cyclopropylmethyl)-1'-(2-phenylacetyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide?
N-(cyclopropylmethyl)-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 407.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-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 131680856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).