N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C48H54N12O — CID 161462105

IUPACN-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1.NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C26H30N6.C22H24N6O/c27-14-18-10-11-20(21(13-18)15-28)16-32(17-25-30-22-7-1-2-8-23(22)31-25)24-9-3-5-19-6-4-12-29-26(19)24;23-11-18-20(29-14-25-18)12-28(13-21-26-16-7-1-2-8-17(16)27-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10-13,24H,3,5,9,14-17,27-28H2,(H,30,31);1-2,4,6-8,10,14,19H,3,5,9,11-13,23H2,(H,26,27)
InChIKeyWBYIVNNIXHYIFO-UHFFFAOYSA-N
MW815.04 g/mol
LogP7.44
Rot. Bonds13

About N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 161462105) has the molecular formula C48H54N12O and a molecular weight of 815.04 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID161462105
Molecular FormulaC48H54N12O
Molecular Weight815.04 g/mol
Exact Mass814.45
IUPAC NameN-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1.NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C26H30N6.C22H24N6O/c27-14-18-10-11-20(21(13-18)15-28)16-32(17-25-30-22-7-1-2-8-23(22)31-25)24-9-3-5-19-6-4-12-29-26(19)24;23-11-18-20(29-14-25-18)12-28(13-21-26-16-7-1-2-8-17(16)27-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10-13,24H,3,5,9,14-17,27-28H2,(H,30,31);1-2,4,6-8,10,14,19H,3,5,9,11-13,23H2,(H,26,27)
InChIKeyWBYIVNNIXHYIFO-UHFFFAOYSA-N
XLogP7.44
TPSA193.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 161462105) is N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c(CN)c1.NCc1ncoc1CN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is WBYIVNNIXHYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6.C22H24N6O/c27-14-18-10-11-20(21(13-18)15-28)16-32(17-25-30-22-7-1-2-8-23(22)31-25)24-9-3-5-19-6-4-12-29-26(19)24;23-11-18-20(29-14-25-18)12-28(13-21-26-16-7-1-2-8-17(16)27-21)19-9-3-5-15-6-4-10-24-22(15)19/h1-2,4,6-8,10-13,24H,3,5,9,14-17,27-28H2,(H,30,31);1-2,4,6-8,10,14,19H,3,5,9,11-13,23H2,(H,26,27).
What are the key properties of N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 815.04 g/mol, XLogP of 7.44, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1,3-oxazol-5-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[2,4-bis(aminomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 161462105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).