methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate

C23H33N3O3 — CID 143932731

IUPACmethyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate
SMILESCOC(=O)[C@H](CCN1CCC2(CC1)CC2)N1CCN(c2ccccc2)CCC1=O
InChIInChI=1S/C23H33N3O3/c1-29-22(28)20(7-13-24-15-11-23(9-10-23)12-16-24)26-18-17-25(14-8-21(26)27)19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3/t20-/m0/s1
InChIKeyNTTVEWBVGCQROG-FQEVSTJZSA-N
MW399.54 g/mol
LogP2.53
Rot. Bonds6

About methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate

methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate (PubChem CID 143932731) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate
PubChem CID143932731
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Namemethyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate
SMILESCOC(=O)[C@H](CCN1CCC2(CC1)CC2)N1CCN(c2ccccc2)CCC1=O
InChIInChI=1S/C23H33N3O3/c1-29-22(28)20(7-13-24-15-11-23(9-10-23)12-16-24)26-18-17-25(14-8-21(26)27)19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3/t20-/m0/s1
InChIKeyNTTVEWBVGCQROG-FQEVSTJZSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(3,4-dichlorophenyl)-7-oxo-1,4-diazepan-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butanoate
CID 66783050
methyl 2-(4-phenylpiperazin-1-yl)pentanoate
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methyl 2-amino-4-(8-azaspiro[4.5]decan-8-yl)butanoate
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methyl 2-amino-4-(3-azaspiro[5.5]undecan-3-yl)butanoate
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CID 20617418
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
methyl 2-methoxy-2-(4-phenylpiperazin-1-yl)acetate
CID 102038565
methyl 4-amino-1-phenylpiperidine-4-carboxylate;hydrochloride
CID 91798655
1-(4-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 82071149
6-[1-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 13064851
3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 10711251

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate?
The IUPAC name of methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate (CID 143932731) is methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate?
The canonical SMILES for methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate is COC(=O)[C@H](CCN1CCC2(CC1)CC2)N1CCN(c2ccccc2)CCC1=O.
What is the InChIKey of methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate?
The InChIKey is NTTVEWBVGCQROG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-29-22(28)20(7-13-24-15-11-23(9-10-23)12-16-24)26-18-17-25(14-8-21(26)27)19-5-3-2-4-6-19/h2-6,20H,7-18H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate?
methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate has a molecular weight of 399.54 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)butanoate is sourced from PubChem (CID 143932731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).