2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid

C21H28N4O4 — CID 67006673

IUPAC2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESNC(=O)C1CC12CNC(C(=O)N1CCCN(c3ccccc3)CC1)C(C(=O)O)C2
InChIInChI=1S/C21H28N4O4/c22-18(26)16-12-21(16)11-15(20(28)29)17(23-13-21)19(27)25-8-4-7-24(9-10-25)14-5-2-1-3-6-14/h1-3,5-6,15-17,23H,4,7-13H2,(H2,22,26)(H,28,29)
InChIKeyLAWIXDPUDVBBPR-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.28
Rot. Bonds4

About 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid

2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid (PubChem CID 67006673) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
PubChem CID67006673
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
SMILESNC(=O)C1CC12CNC(C(=O)N1CCCN(c3ccccc3)CC1)C(C(=O)O)C2
InChIInChI=1S/C21H28N4O4/c22-18(26)16-12-21(16)11-15(20(28)29)17(23-13-21)19(27)25-8-4-7-24(9-10-25)14-5-2-1-3-6-14/h1-3,5-6,15-17,23H,4,7-13H2,(H2,22,26)(H,28,29)
InChIKeyLAWIXDPUDVBBPR-UHFFFAOYSA-N
XLogP0.28
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid with MolForge

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Related Compounds

6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757398
2-carbamoyl-6-[4-(2-methyl-3-nitrophenyl)piperazine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 67007160
(2S,3S)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 141117001
[2-(4-phenylpiperazine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 109132218
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119860825
(2-aminocyclohexyl)-(4-phenylpiperazin-1-yl)methanone
CID 64818303
(3-aminocyclohexyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860777
(4-phenyl-1,4-diazepan-1-yl)-piperidin-3-ylmethanone;dihydrochloride
CID 119860749
(2S,3S,5R)-N,5-dihydroxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
CID 11198851
8-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylic acid
CID 91290066

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid (CID 67006673) is 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid is NC(=O)C1CC12CNC(C(=O)N1CCCN(c3ccccc3)CC1)C(C(=O)O)C2.
What is the InChIKey of 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is LAWIXDPUDVBBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c22-18(26)16-12-21(16)11-15(20(28)29)17(23-13-21)19(27)25-8-4-7-24(9-10-25)14-5-2-1-3-6-14/h1-3,5-6,15-17,23H,4,7-13H2,(H2,22,26)(H,28,29).
What are the key properties of 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid?
2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-6-(4-phenyl-1,4-diazepane-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 67006673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).