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

C24H32N6O3 — CID 1145942

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

3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1145942) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1145942
• Molecular Formula: C24H32N6O3
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.25
• IUPAC Name: 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N(C)C3CCCCC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C24H32N6O3/c1-29(17-7-4-3-5-8-17)22(23-26-27-28-30(23)15-19-9-6-12-33-19)20-13-16-10-11-18(32-2)14-21(16)25-24(20)31/h10-11,13-14,17,19,22H,3-9,12,15H2,1-2H3,(H,25,31)/t19-,22+/m0/s1
• InChIKey: VTBOPHPRQAMEKM-SIKLNZKXSA-N
• XLogP: 3.06
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1145942) is 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

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

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

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

The InChIKey is VTBOPHPRQAMEKM-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-29(17-7-4-3-5-8-17)22(23-26-27-28-30(23)15-19-9-6-12-33-19)20-13-16-10-11-18(32-2)14-21(16)25-24(20)31/h10-11,13-14,17,19,22H,3-9,12,15H2,1-2H3,(H,25,31)/t19-,22+/m0/s1.

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

3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 452.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[cyclohexyl(methyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1145942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).