8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C28H29N3O3 — CID 57386521

IUPAC8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C28H29N3O3/c1-20-6-5-15-29-24(20)19-30-16-13-28(14-17-30)18-25(26(32)33)31(27(28)34)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-12,15,25H,13-14,16-19H2,1H3,(H,32,33)
InChIKeyPBPNZBHJJCGTEK-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.53
Rot. Bonds5

About 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 57386521) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID57386521
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O
InChIInChI=1S/C28H29N3O3/c1-20-6-5-15-29-24(20)19-30-16-13-28(14-17-30)18-25(26(32)33)31(27(28)34)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-12,15,25H,13-14,16-19H2,1H3,(H,32,33)
InChIKeyPBPNZBHJJCGTEK-UHFFFAOYSA-N
XLogP4.53
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 57386521) is 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1cccnc1CN1CCC2(CC1)CC(C(=O)O)N(c1ccc(-c3ccccc3)cc1)C2=O.
What is the InChIKey of 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is PBPNZBHJJCGTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-20-6-5-15-29-24(20)19-30-16-13-28(14-17-30)18-25(26(32)33)31(27(28)34)23-11-9-22(10-12-23)21-7-3-2-4-8-21/h2-12,15,25H,13-14,16-19H2,1H3,(H,32,33).
What are the key properties of 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methyl-2-pyridinyl)methyl]-1-oxo-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 57386521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).