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

C24H33N5O4 — CID 131696627

IUPACN-(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
SMILESCOCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2cccc(OC(C)C)c2)C1
InChIInChI=1S/C24H33N5O4/c1-17(2)33-19-6-4-5-18(15-19)23(31)28-12-9-24(16-28)8-7-20-26-27-21(29(20)13-10-24)22(30)25-11-14-32-3/h4-6,15,17H,7-14,16H2,1-3H3,(H,25,30)
InChIKeyNSJDRQCNPLLKIE-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.31
Rot. Bonds7

About 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

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 (PubChem CID 131696627) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID131696627
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC NameN-(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
SMILESCOCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2cccc(OC(C)C)c2)C1
InChIInChI=1S/C24H33N5O4/c1-17(2)33-19-6-4-5-18(15-19)23(31)28-12-9-24(16-28)8-7-20-26-27-21(29(20)13-10-24)22(30)25-11-14-32-3/h4-6,15,17H,7-14,16H2,1-3H3,(H,25,30)
InChIKeyNSJDRQCNPLLKIE-UHFFFAOYSA-N
XLogP2.31
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 131691578
1,1-dimethyl-3-[6-(3-propan-2-yloxybenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 155873855
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
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
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97124570
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
[4-(ethylamino)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62919962
(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138693
N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]cyclopropanecarboxamide
CID 42847712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2cccc(OC(C)C)c2)C1.
What is the InChIKey of 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?
The InChIKey is NSJDRQCNPLLKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-17(2)33-19-6-4-5-18(15-19)23(31)28-12-9-24(16-28)8-7-20-26-27-21(29(20)13-10-24)22(30)25-11-14-32-3/h4-6,15,17H,7-14,16H2,1-3H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 455.56 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131696627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).