3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

C27H36N6O2 — CID 1159913

About 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159913) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159913
• Molecular Formula: C27H36N6O2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.29
• IUPAC Name: 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H36N6O2/c1-35-21-11-10-19-16-22(26(34)28-23(19)17-21)24(25-29-30-31-33(25)20-8-3-4-9-20)32-15-7-14-27(18-32)12-5-2-6-13-27/h10-11,16-17,20,24H,2-9,12-15,18H2,1H3,(H,28,34)/t24-/m0/s1
• InChIKey: MDAOUOQJNROLRS-DEOSSOPVSA-N
• XLogP: 4.77
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 1159913) is 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is MDAOUOQJNROLRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-35-21-11-10-19-16-22(26(34)28-23(19)17-21)24(25-29-30-31-33(25)20-8-3-4-9-20)32-15-7-14-27(18-32)12-5-2-6-13-27/h10-11,16-17,20,24H,2-9,12-15,18H2,1H3,(H,28,34)/t24-/m0/s1.

What are the key properties of 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?

3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 476.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-2-azaspiro[5.5]undecan-2-yl-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).