3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C30H34N6O3 — CID 1074211

About 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1074211) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1074211
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C30H34N6O3/c1-6-20-12-13-26-22(15-20)17-25(29(37)31-26)27(28-32-33-34-36(28)30(2,3)4)35(19-24-11-8-14-39-24)18-21-9-7-10-23(16-21)38-5/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m1/s1
• InChIKey: FJKJMPNECOJYQD-HHHXNRCGSA-N
• XLogP: 5.23
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1074211) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1.

What is the InChIKey of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is FJKJMPNECOJYQD-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-6-20-12-13-26-22(15-20)17-25(29(37)31-26)27(28-32-33-34-36(28)30(2,3)4)35(19-24-11-8-14-39-24)18-21-9-7-10-23(16-21)38-5/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m1/s1.

What are the key properties of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 526.64 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1074211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).