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

C31H40N8 — CID 118642690

IUPAC3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cc(C)cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCN)n2)c1
InChIInChI=1S/C31H40N8/c1-21-13-22(2)15-26(14-21)19-38(31-34-36-39(35-31)12-11-32)20-28-16-27-6-4-5-23(3)29(27)33-30(28)37(17-24-7-8-24)18-25-9-10-25/h4-6,13-16,24-25H,7-12,17-20,32H2,1-3H3
InChIKeyJHQKGDSPOWIBSE-UHFFFAOYSA-N
MW524.72 g/mol
LogP4.94
Rot. Bonds12

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

3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (PubChem CID 118642690) has the molecular formula C31H40N8 and a molecular weight of 524.72 g/mol. Its IUPAC name is 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
PubChem CID118642690
Molecular FormulaC31H40N8
Molecular Weight524.72 g/mol
Exact Mass524.34
IUPAC Name3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine
SMILESCc1cc(C)cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCN)n2)c1
InChIInChI=1S/C31H40N8/c1-21-13-22(2)15-26(14-21)19-38(31-34-36-39(35-31)12-11-32)20-28-16-27-6-4-5-23(3)29(27)33-30(28)37(17-24-7-8-24)18-25-9-10-25/h4-6,13-16,24-25H,7-12,17-20,32H2,1-3H3
InChIKeyJHQKGDSPOWIBSE-UHFFFAOYSA-N
XLogP4.94
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The IUPAC name of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine (CID 118642690) is 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)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-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The canonical SMILES for 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is Cc1cc(C)cc(CN(Cc2cc3cccc(C)c3nc2N(CC2CC2)CC2CC2)c2nnn(CCN)n2)c1.
What is the InChIKey of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
The InChIKey is JHQKGDSPOWIBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8/c1-21-13-22(2)15-26(14-21)19-38(31-34-36-39(35-31)12-11-32)20-28-16-27-6-4-5-23(3)29(27)33-30(28)37(17-24-7-8-24)18-25-9-10-25/h4-6,13-16,24-25H,7-12,17-20,32H2,1-3H3.
What are the key properties of 3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine?
3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine has a molecular weight of 524.72 g/mol, XLogP of 4.94, 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-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine is sourced from PubChem (CID 118642690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).