1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid

C23H26N4O5 — CID 170171025

IUPAC1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid
SMILESCOc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCC34CN(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C23H26N4O5/c1-32-19-8-4-17(5-9-19)13-24-21(29)25-18-6-2-16(3-7-18)12-20(28)27-11-10-23(27)14-26(15-23)22(30)31/h2-9H,10-15H2,1H3,(H,30,31)(H2,24,25,29)
InChIKeyJUWPSKRPRQUGLN-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.52
Rot. Bonds6

About 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid

1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid (PubChem CID 170171025) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid
PubChem CID170171025
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid
SMILESCOc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCC34CN(C(=O)O)C4)cc2)cc1
InChIInChI=1S/C23H26N4O5/c1-32-19-8-4-17(5-9-19)13-24-21(29)25-18-6-2-16(3-7-18)12-20(28)27-11-10-23(27)14-26(15-23)22(30)31/h2-9H,10-15H2,1H3,(H,30,31)(H2,24,25,29)
InChIKeyJUWPSKRPRQUGLN-UHFFFAOYSA-N
XLogP2.52
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

1-[4-[2-(6-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156825234
1-[(4-methoxyphenyl)methyl]-3-[4-[2-(3-methyl-3-propylazetidin-1-yl)-2-oxoethyl]phenyl]urea;propane
CID 156825215
1-[4-[2-(1-hydroxy-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156825191
1-(4-formylphenyl)-3-[(4-methoxyphenyl)methyl]urea
CID 156825217
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
(3S)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087326
1-benzyl-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 38953906
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
1-N-benzyl-1-N'-(4-methoxyphenyl)cyclopropane-1,1-dicarboxamide
CID 108974834
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-[4-(benzenesulfonyl)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824686
1-N-[(4-methoxyphenyl)methyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976318

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid (CID 170171025) is 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid is COc1ccc(CNC(=O)Nc2ccc(CC(=O)N3CCC34CN(C(=O)O)C4)cc2)cc1.
What is the InChIKey of 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid?
The InChIKey is JUWPSKRPRQUGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-32-19-8-4-17(5-9-19)13-24-21(29)25-18-6-2-16(3-7-18)12-20(28)27-11-10-23(27)14-26(15-23)22(30)31/h2-9H,10-15H2,1H3,(H,30,31)(H2,24,25,29).
What are the key properties of 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid?
1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]acetyl]-1,6-diazaspiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 170171025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).