3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

C31H34F6N8 — CID 23729438

About 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine

3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 23729438) has the molecular formula C31H34F6N8 and a molecular weight of 632.66 g/mol. Its IUPAC name is 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• PubChem CID: 23729438
• Molecular Formula: C31H34F6N8
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.28
• IUPAC Name: 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
• SMILES: Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCN)n3)c(N(CC3CC3)CC3CC3)nc12
• InChI: InChI=1S/C31H34F6N8/c1-19-3-2-4-23-13-24(28(39-27(19)23)43(15-20-5-6-20)16-21-7-8-21)18-44(29-40-42-45(41-29)10-9-38)17-22-11-25(30(32,33)34)14-26(12-22)31(35,36)37/h2-4,11-14,20-21H,5-10,15-18,38H2,1H3
• InChIKey: MWVGNKMKPUFJFP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The IUPAC name of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 23729438) is 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

What is the SMILES notation for 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The canonical SMILES for 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cccc2cc(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(CCN)n3)c(N(CC3CC3)CC3CC3)nc12.

What is the InChIKey of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

The InChIKey is MWVGNKMKPUFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N8/c1-19-3-2-4-23-13-24(28(39-27(19)23)43(15-20-5-6-20)16-21-7-8-21)18-44(29-40-42-45(41-29)10-9-38)17-22-11-25(30(32,33)34)14-26(12-22)31(35,36)37/h2-4,11-14,20-21H,5-10,15-18,38H2,1H3.

What are the key properties of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?

3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 632.66 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 23729438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).