[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

C24H30N4O3 — CID 74433275

IUPAC[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1ccccn1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C24H30N4O3/c25-23(27-16-20-12-6-7-14-26-20)28-15-13-21(17-28)31-22(29)24(30,19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12,14,19,21,30H,4-5,10-11,13,15-17H2,(H2,25,27)
InChIKeyIVQWQJWVFKIENZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.59
Rot. Bonds6

About [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate

[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 74433275) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID74433275
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESN/C(=N\Cc1ccccn1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C24H30N4O3/c25-23(27-16-20-12-6-7-14-26-20)28-15-13-21(17-28)31-22(29)24(30,19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12,14,19,21,30H,4-5,10-11,13,15-17H2,(H2,25,27)
InChIKeyIVQWQJWVFKIENZ-UHFFFAOYSA-N
XLogP2.59
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-[N'-[(3,5-difluorophenyl)methyl]carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 74433292
[1-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidin-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25222214
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
(1-cyclohexylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 138396685
[(3R)-1-methyl-1-(2-pyridin-2-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902417
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboximidamide
CID 25221644
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902363
tert-butyl 4-[N'-(pyridin-2-ylmethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111023278
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446
ethyl 3-[3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxypyrrolidin-1-yl]propanoate;hydrobromide
CID 175811913
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984

Frequently Asked Questions

What is the IUPAC name of [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 74433275) is [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is N/C(=N\Cc1ccccn1)N1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is IVQWQJWVFKIENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c25-23(27-16-20-12-6-7-14-26-20)28-15-13-21(17-28)31-22(29)24(30,19-10-4-5-11-19)18-8-2-1-3-9-18/h1-3,6-9,12,14,19,21,30H,4-5,10-11,13,15-17H2,(H2,25,27).
What are the key properties of [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 422.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[N'-(pyridin-2-ylmethyl)carbamimidoyl]pyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 74433275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).