3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C25H30N6O4 — CID 40611745

About 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 40611745) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 40611745
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1
• InChI: InChI=1S/C25H30N6O4/c1-17-7-8-22-18(13-17)14-21(25(32)26-22)23(24-27-28-29-31(24)9-12-33-2)30(15-19-5-3-10-34-19)16-20-6-4-11-35-20/h3,5,7-8,10,13-14,20,23H,4,6,9,11-12,15-16H2,1-2H3,(H,26,32)/t20-,23-/m0/s1
• InChIKey: XTHSKNDRARHFBI-REWPJTCUSA-N
• XLogP: 2.83
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 40611745) is 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1.

What is the InChIKey of 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is XTHSKNDRARHFBI-REWPJTCUSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-17-7-8-22-18(13-17)14-21(25(32)26-22)23(24-27-28-29-31(24)9-12-33-2)30(15-19-5-3-10-34-19)16-20-6-4-11-35-20/h3,5,7-8,10,13-14,20,23H,4,6,9,11-12,15-16H2,1-2H3,(H,26,32)/t20-,23-/m0/s1.

What are the key properties of 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 478.55 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 40611745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).