3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C27H38N6O3 — CID 51668070

About 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 51668070) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 51668070
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H38N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-11-12-22(35-3)15-24(19)28-27(20)34/h11-12,14-15,18,21,23,25H,4-10,13,16-17H2,1-3H3,(H,28,34)/t23-,25-/m1/s1
• InChIKey: AATGKHJOJIFPHB-ILBGXUMGSA-N
• XLogP: 4.23
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 51668070) is 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is AATGKHJOJIFPHB-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-11-12-22(35-3)15-24(19)28-27(20)34/h11-12,14-15,18,21,23,25H,4-10,13,16-17H2,1-3H3,(H,28,34)/t23-,25-/m1/s1.

What are the key properties of 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 494.64 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclohexyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 51668070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).