(2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

C31H44N4O2 — CID 134345545

About (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide

(2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (PubChem CID 134345545) has the molecular formula C31H44N4O2 and a molecular weight of 504.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• PubChem CID: 134345545
• Molecular Formula: C31H44N4O2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.35
• IUPAC Name: (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCC4(CCCCC4)CC3)cc21
• InChI: InChI=1S/C31H44N4O2/c1-21-16-24(36)17-22(2)25(21)19-27(32)30(37)34-29-8-13-33-28-7-6-23(18-26(28)29)20-35-14-11-31(12-15-35)9-4-3-5-10-31/h6-7,16-18,27,29,33,36H,3-5,8-15,19-20,32H2,1-2H3,(H,34,37)/t27-,29+/m0/s1
• InChIKey: ZAFIGLWXQWNIJV-LMSSTIIKSA-N
• XLogP: 5.10
• TPSA: 90.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide (CID 134345545) is (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CN3CCC4(CCCCC4)CC3)cc21.

What is the InChIKey of (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

The InChIKey is ZAFIGLWXQWNIJV-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H44N4O2/c1-21-16-24(36)17-22(2)25(21)19-27(32)30(37)34-29-8-13-33-28-7-6-23(18-26(28)29)20-35-14-11-31(12-15-35)9-4-3-5-10-31/h6-7,16-18,27,29,33,36H,3-5,8-15,19-20,32H2,1-2H3,(H,34,37)/t27-,29+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide?

(2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide has a molecular weight of 504.72 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(4R)-6-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 134345545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).