3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H36N6O2 — CID 1464985

About 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1464985) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1464985
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H36N6O2/c1-8-24(26-30-31-32-34(26)28(4,5)6)33(16-20-11-9-10-12-25(20)36-7)17-22-15-21-13-18(2)19(3)14-23(21)29-27(22)35/h9-15,24H,8,16-17H2,1-7H3,(H,29,35)/t24-/m0/s1
• InChIKey: MZNLTAGJFQRPIY-DEOSSOPVSA-N
• XLogP: 5.05
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1464985) is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1OC)Cc1cc2cc(C)c(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is MZNLTAGJFQRPIY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N6O2/c1-8-24(26-30-31-32-34(26)28(4,5)6)33(16-20-11-9-10-12-25(20)36-7)17-22-15-21-13-18(2)19(3)14-23(21)29-27(22)35/h9-15,24H,8,16-17H2,1-7H3,(H,29,35)/t24-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 488.64 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1464985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).