N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide

C24H33N5O2 — CID 130290843

IUPACN-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide
SMILES[H]/N=C/CC1CN(C(=O)NCC2CC23CCN(C(=O)NCc2ccccc2)CC3)CC1=C
InChIInChI=1S/C24H33N5O2/c1-18-16-29(17-20(18)7-10-25)23(31)27-15-21-13-24(21)8-11-28(12-9-24)22(30)26-14-19-5-3-2-4-6-19/h2-6,10,20-21,25H,1,7-9,11-17H2,(H,26,30)(H,27,31)/b25-10+
InChIKeyKCVYDRQVGWYGGM-KIBLKLHPSA-N
MW423.56 g/mol
LogP3.24
Rot. Bonds6

About N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide

N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 130290843) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID130290843
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC NameN-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide
SMILES[H]/N=C/CC1CN(C(=O)NCC2CC23CCN(C(=O)NCc2ccccc2)CC3)CC1=C
InChIInChI=1S/C24H33N5O2/c1-18-16-29(17-20(18)7-10-25)23(31)27-15-21-13-24(21)8-11-28(12-9-24)22(30)26-14-19-5-3-2-4-6-19/h2-6,10,20-21,25H,1,7-9,11-17H2,(H,26,30)(H,27,31)/b25-10+
InChIKeyKCVYDRQVGWYGGM-KIBLKLHPSA-N
XLogP3.24
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
N-benzyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3729330
N-benzylazonane-1-carboxamide
CID 130689649
N-benzyl-4,4-dimethylazepane-1-carboxamide
CID 103713688
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
N-benzyl-4-hydroxy-3-methylpiperidine-1-carboxamide
CID 104954561
N-benzyl-4-carbamothioyl-4-methylpiperidine-1-carboxamide
CID 107653594
4-(1H-pyrrole-2-carbonyl)-N-[[(2S)-spiro[2.5]octan-2-yl]methyl]piperazine-1-carboxamide
CID 126426198
N-[[6-(2-phenylacetyl)-6-azaspiro[2.5]octan-2-yl]methyl]-3,5-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 90012785
3-amino-1-(benzylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 107654401
(2S,3R)-5-N-benzyl-2-N-pyridin-3-yl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492570

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide (CID 130290843) is N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide is [H]/N=C/CC1CN(C(=O)NCC2CC23CCN(C(=O)NCc2ccccc2)CC3)CC1=C.
What is the InChIKey of N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is KCVYDRQVGWYGGM-KIBLKLHPSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-18-16-29(17-20(18)7-10-25)23(31)27-15-21-13-24(21)8-11-28(12-9-24)22(30)26-14-19-5-3-2-4-6-19/h2-6,10,20-21,25H,1,7-9,11-17H2,(H,26,30)(H,27,31)/b25-10+.
What are the key properties of N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide?
N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[[3-(2-iminoethyl)-4-methylidenepyrrolidine-1-carbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 130290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).