1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C28H43N5O4 — CID 73350727

IUPAC1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCC(C(C)C)C(OCC(=O)N2CCCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2)C1
InChIInChI=1S/C28H43N5O4/c1-19(2)21-10-9-20(3)17-24(21)37-18-25(34)31-12-6-13-32(16-15-31)27-22(7-4-11-30-27)28(36)33-14-5-8-23(33)26(29)35/h4,7,11,19-21,23-24H,5-6,8-10,12-18H2,1-3H3,(H2,29,35)
InChIKeyQKZLBSPVDODSPQ-UHFFFAOYSA-N
MW513.68 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73350727) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID73350727
Molecular FormulaC28H43N5O4
Molecular Weight513.68 g/mol
Exact Mass513.33
IUPAC Name1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC1CCC(C(C)C)C(OCC(=O)N2CCCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2)C1
InChIInChI=1S/C28H43N5O4/c1-19(2)21-10-9-20(3)17-24(21)37-18-25(34)31-12-6-13-32(16-15-31)27-22(7-4-11-30-27)28(36)33-14-5-8-23(33)26(29)35/h4,7,11,19-21,23-24H,5-6,8-10,12-18H2,1-3H3,(H2,29,35)
InChIKeyQKZLBSPVDODSPQ-UHFFFAOYSA-N
XLogP2.69
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[3-methyl-4-[2-(4-propan-2-ylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 73355221
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 140851992
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441306
1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
[2-(azocan-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441256
(3-methylpiperidin-1-yl)-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 84576155
(3,5-dimethylpiperidin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575076
[2-(azepan-1-yl)-3-pyridinyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 84576964
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]pyridine-2-carbothioamide
CID 62895472
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 73350727) is 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CC1CCC(C(C)C)C(OCC(=O)N2CCCN(c3ncccc3C(=O)N3CCCC3C(N)=O)CC2)C1.
What is the InChIKey of 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QKZLBSPVDODSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-19(2)21-10-9-20(3)17-24(21)37-18-25(34)31-12-6-13-32(16-15-31)27-22(7-4-11-30-27)28(36)33-14-5-8-23(33)26(29)35/h4,7,11,19-21,23-24H,5-6,8-10,12-18H2,1-3H3,(H2,29,35).
What are the key properties of 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]-1,4-diazepan-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73350727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).