2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid

C28H40N4O3 — CID 118065372

IUPAC2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCc1cc(/C=C/CCN2CCCC3(CCN(C(=O)O)CC3)C2)ccc1Cc1c(C(C)C)[nH][nH]c1=O
InChIInChI=1S/C28H40N4O3/c1-20(2)25-24(26(33)30-29-25)18-23-9-8-22(17-21(23)3)7-4-5-13-31-14-6-10-28(19-31)11-15-32(16-12-28)27(34)35/h4,7-9,17,20H,5-6,10-16,18-19H2,1-3H3,(H,34,35)(H2,29,30,33)/b7-4+
InChIKeyAAMZANCMQNXKPH-QPJJXVBHSA-N
MW480.65 g/mol
LogP4.98
Rot. Bonds7

About 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid

2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118065372) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID118065372
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCc1cc(/C=C/CCN2CCCC3(CCN(C(=O)O)CC3)C2)ccc1Cc1c(C(C)C)[nH][nH]c1=O
InChIInChI=1S/C28H40N4O3/c1-20(2)25-24(26(33)30-29-25)18-23-9-8-22(17-21(23)3)7-4-5-13-31-14-6-10-28(19-31)11-15-32(16-12-28)27(34)35/h4,7-9,17,20H,5-6,10-16,18-19H2,1-3H3,(H,34,35)(H2,29,30,33)/b7-4+
InChIKeyAAMZANCMQNXKPH-QPJJXVBHSA-N
XLogP4.98
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 118065372) is 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid is Cc1cc(/C=C/CCN2CCCC3(CCN(C(=O)O)CC3)C2)ccc1Cc1c(C(C)C)[nH][nH]c1=O.
What is the InChIKey of 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is AAMZANCMQNXKPH-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-20(2)25-24(26(33)30-29-25)18-23-9-8-22(17-21(23)3)7-4-5-13-31-14-6-10-28(19-31)11-15-32(16-12-28)27(34)35/h4,7-9,17,20H,5-6,10-16,18-19H2,1-3H3,(H,34,35)(H2,29,30,33)/b7-4+.
What are the key properties of 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid?
2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 480.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118065372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).