1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

C27H35N5O4 — CID 158661812

IUPAC1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C27H35N5O4/c1-19-3-4-20(24(15-19)30-17-21-5-6-22(18-30)36-21)16-31-11-2-8-27(31)9-13-29(14-10-27)26(35)32-12-7-23(28-32)25(33)34/h3-4,7,12,15,21-22H,2,5-6,8-11,13-14,16-18H2,1H3,(H,33,34)
InChIKeyICVRROYBHPJQME-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.36
Rot. Bonds4

About 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid

1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 158661812) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
PubChem CID158661812
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C27H35N5O4/c1-19-3-4-20(24(15-19)30-17-21-5-6-22(18-30)36-21)16-31-11-2-8-27(31)9-13-29(14-10-27)26(35)32-12-7-23(28-32)25(33)34/h3-4,7,12,15,21-22H,2,5-6,8-11,13-14,16-18H2,1H3,(H,33,34)
InChIKeyICVRROYBHPJQME-UHFFFAOYSA-N
XLogP3.36
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid (CID 158661812) is 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is Cc1ccc(CN2CCCC23CCN(C(=O)n2ccc(C(=O)O)n2)CC3)c(N2CC3CCC(C2)O3)c1.
What is the InChIKey of 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is ICVRROYBHPJQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-19-3-4-20(24(15-19)30-17-21-5-6-22(18-30)36-21)16-31-11-2-8-27(31)9-13-29(14-10-27)26(35)32-12-7-23(28-32)25(33)34/h3-4,7,12,15,21-22H,2,5-6,8-11,13-14,16-18H2,1H3,(H,33,34).
What are the key properties of 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid?
1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 493.61 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 158661812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).