(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H25N3O3 — CID 95894706

IUPAC(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(c3nccc4ccccc34)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C22H25N3O3/c26-20(16-5-6-16)25-14-22(13-18(25)21(27)28)8-11-24(12-9-22)19-17-4-2-1-3-15(17)7-10-23-19/h1-4,7,10,16,18H,5-6,8-9,11-14H2,(H,27,28)/t18-/m0/s1
InChIKeyCJNGQJRAQNHLHO-SFHVURJKSA-N
MW379.46 g/mol
LogP2.92
Rot. Bonds3

About (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95894706) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95894706
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(c3nccc4ccccc34)CC2)CN1C(=O)C1CC1
InChIInChI=1S/C22H25N3O3/c26-20(16-5-6-16)25-14-22(13-18(25)21(27)28)8-11-24(12-9-22)19-17-4-2-1-3-15(17)7-10-23-19/h1-4,7,10,16,18H,5-6,8-9,11-14H2,(H,27,28)/t18-/m0/s1
InChIKeyCJNGQJRAQNHLHO-SFHVURJKSA-N
XLogP2.92
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95894706) is (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(c3nccc4ccccc34)CC2)CN1C(=O)C1CC1.
What is the InChIKey of (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CJNGQJRAQNHLHO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-20(16-5-6-16)25-14-22(13-18(25)21(27)28)8-11-24(12-9-22)19-17-4-2-1-3-15(17)7-10-23-19/h1-4,7,10,16,18H,5-6,8-9,11-14H2,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(cyclopropanecarbonyl)-8-isoquinolin-1-yl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95894706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).