3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C26H32N6O3 — CID 1074323

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1074323) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1074323
• Molecular Formula: C26H32N6O3
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.25
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12
• InChI: InChI=1S/C26H32N6O3/c1-17-8-5-9-18-14-21(25(33)27-22(17)18)23(24-28-29-30-32(24)26(2,3)4)31(15-19-10-6-12-34-19)16-20-11-7-13-35-20/h5-6,8-10,12,14,20,23H,7,11,13,15-16H2,1-4H3,(H,27,33)/t20-,23-/m0/s1
• InChIKey: QVZRUPJSPOMTTR-REWPJTCUSA-N
• XLogP: 3.94
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 1074323) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is QVZRUPJSPOMTTR-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-8-5-9-18-14-21(25(33)27-22(17)18)23(24-28-29-30-32(24)26(2,3)4)31(15-19-10-6-12-34-19)16-20-11-7-13-35-20/h5-6,8-10,12,14,20,23H,7,11,13,15-16H2,1-4H3,(H,27,33)/t20-,23-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).