[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone

C28H44N4O3 — CID 23760939

IUPAC[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCOCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H44N4O3/c1-22-9-11-24(12-10-22)27(33)32-21-25(19-26(32)28(34)30-15-6-13-29-14-16-30)31(17-18-35-2)20-23-7-4-3-5-8-23/h9-12,23,25-26,29H,3-8,13-21H2,1-2H3
InChIKeyVKVCOJDOVXSQEH-UHFFFAOYSA-N
MW484.69 g/mol
LogP2.93
Rot. Bonds8

About [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone

[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 23760939) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID23760939
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
SMILESCOCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H44N4O3/c1-22-9-11-24(12-10-22)27(33)32-21-25(19-26(32)28(34)30-15-6-13-29-14-16-30)31(17-18-35-2)20-23-7-4-3-5-8-23/h9-12,23,25-26,29H,3-8,13-21H2,1-2H3
InChIKeyVKVCOJDOVXSQEH-UHFFFAOYSA-N
XLogP2.93
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 36a
CID 44237056
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 36b
CID 44237069
US10414797, Example 16
CID 135370401
4-methyl-N-(2-oxoazepan-3-yl)benzamide
CID 2813200
Mdl 101146
CID 46936357
1-{3-Methyl-2-[4-(morpholine-4-carbonyl)-benzoylamino]-butyryl}-pyrrolidine-2-carboxylic acid (3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl)-amide
CID 5289347
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]benzamide
CID 155523848
(2S)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10415869
L-Prolinamide, N-(4-(4-morpholinylcarbonyl)benzoyl)-L-valyl-N-(3,3,4,4,4-pentafluoro-1-(1-methylethyl)-2-oxobutyl)-
CID 10439034
(2S)-N-(5,5,6,6,7,7,7-heptafluoro-2-methyl-4-oxoheptan-3-yl)-1-[(2S)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 10747107
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-propan-2-ylpyrrolidine-2-carboxamide
CID 16737759
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-cyclopropylpyrrolidine-2-carboxamide
CID 16737760

Frequently Asked Questions

What is the IUPAC name of [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone (CID 23760939) is [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone is COCCN(CC1CCCCC1)C1CC(C(=O)N2CCCNCC2)N(C(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is VKVCOJDOVXSQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-22-9-11-24(12-10-22)27(33)32-21-25(19-26(32)28(34)30-15-6-13-29-14-16-30)31(17-18-35-2)20-23-7-4-3-5-8-23/h9-12,23,25-26,29H,3-8,13-21H2,1-2H3.
What are the key properties of [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone?
[4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 484.69 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclohexylmethyl(2-methoxyethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 23760939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).