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

C27H35N7O — CID 1436525

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

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1436525) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1436525
• Molecular Formula: C27H35N7O
• Molecular Weight: 473.63 g/mol
• Exact Mass: 473.29
• IUPAC Name: 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C27H35N7O/c1-17(2)24(25-30-31-32-34(25)27(5,6)7)33(15-20-9-8-10-28-14-20)16-22-13-21-11-18(3)19(4)12-23(21)29-26(22)35/h8-14,17,24H,15-16H2,1-7H3,(H,29,35)/t24-/m0/s1
• InChIKey: SUCJFJUXHGGEQM-DEOSSOPVSA-N
• XLogP: 4.68
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.63
LogP ≤ 5	4.68
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)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1436525) is 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2cc1C.

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

The InChIKey is SUCJFJUXHGGEQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35N7O/c1-17(2)24(25-30-31-32-34(25)27(5,6)7)33(15-20-9-8-10-28-14-20)16-22-13-21-11-18(3)19(4)12-23(21)29-26(22)35/h8-14,17,24H,15-16H2,1-7H3,(H,29,35)/t24-/m0/s1.

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

3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 473.63 g/mol, XLogP of 4.68, 7 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)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).