1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea

C24H36N4O3 — CID 143354092

IUPAC1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
SMILESCC(C)(C)C(NC(=O)NC1(Cc2ccncc2)CCCCC1)C(=O)N1CCCC1C=O
InChIInChI=1S/C24H36N4O3/c1-23(2,3)20(21(30)28-15-7-8-19(28)17-29)26-22(31)27-24(11-5-4-6-12-24)16-18-9-13-25-14-10-18/h9-10,13-14,17,19-20H,4-8,11-12,15-16H2,1-3H3,(H2,26,27,31)
InChIKeyAXQKOUJVACYFNP-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.23
Rot. Bonds6

About 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea

1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea (PubChem CID 143354092) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
PubChem CID143354092
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea
SMILESCC(C)(C)C(NC(=O)NC1(Cc2ccncc2)CCCCC1)C(=O)N1CCCC1C=O
InChIInChI=1S/C24H36N4O3/c1-23(2,3)20(21(30)28-15-7-8-19(28)17-29)26-22(31)27-24(11-5-4-6-12-24)16-18-9-13-25-14-10-18/h9-10,13-14,17,19-20H,4-8,11-12,15-16H2,1-3H3,(H2,26,27,31)
InChIKeyAXQKOUJVACYFNP-UHFFFAOYSA-N
XLogP3.23
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
CID 143354145
1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane
CID 143354769
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143360216
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide
CID 143359225
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide;propane
CID 143358322
1-[1-[[(2-tert-butyl-3,4-dioxocyclobuten-1-yl)amino]methyl]cyclohexyl]-3-[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]urea
CID 143101488
N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147957089
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea?
The IUPAC name of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea (CID 143354092) is 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea?
The canonical SMILES for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea is CC(C)(C)C(NC(=O)NC1(Cc2ccncc2)CCCCC1)C(=O)N1CCCC1C=O.
What is the InChIKey of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea?
The InChIKey is AXQKOUJVACYFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-23(2,3)20(21(30)28-15-7-8-19(28)17-29)26-22(31)27-24(11-5-4-6-12-24)16-18-9-13-25-14-10-18/h9-10,13-14,17,19-20H,4-8,11-12,15-16H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea?
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea has a molecular weight of 428.58 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(pyridin-4-ylmethyl)cyclohexyl]urea is sourced from PubChem (CID 143354092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).