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

C58H53N11O — CID 87523383

IUPACN-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2N(Cc1ccc(-c2nc3ccccc3o2)cc1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCCC2N(Cc1ccc(-c2ncc[nH]2)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C31H27N5O.C27H26N6/c1-2-10-25-24(9-1)33-29(34-25)20-36(27-12-5-7-22-8-6-18-32-30(22)27)19-21-14-16-23(17-15-21)31-35-26-11-3-4-13-28(26)37-31;1-2-8-23-22(7-1)31-25(32-23)18-33(24-9-3-5-20-6-4-14-28-26(20)24)17-19-10-12-21(13-11-19)27-29-15-16-30-27/h1-4,6,8-11,13-18,27H,5,7,12,19-20H2,(H,33,34);1-2,4,6-8,10-16,24H,3,5,9,17-18H2,(H,29,30)(H,31,32)
InChIKeyDMDISTZUYRTSDL-UHFFFAOYSA-N
MW920.14 g/mol
LogP12.27
Rot. Bonds12

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

N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 87523383) has the molecular formula C58H53N11O and a molecular weight of 920.14 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID87523383
Molecular FormulaC58H53N11O
Molecular Weight920.14 g/mol
Exact Mass919.44
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCCC2N(Cc1ccc(-c2nc3ccccc3o2)cc1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCCC2N(Cc1ccc(-c2ncc[nH]2)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C31H27N5O.C27H26N6/c1-2-10-25-24(9-1)33-29(34-25)20-36(27-12-5-7-22-8-6-18-32-30(22)27)19-21-14-16-23(17-15-21)31-35-26-11-3-4-13-28(26)37-31;1-2-8-23-22(7-1)31-25(32-23)18-33(24-9-3-5-20-6-4-14-28-26(20)24)17-19-10-12-21(13-11-19)27-29-15-16-30-27/h1-4,6,8-11,13-18,27H,5,7,12,19-20H2,(H,33,34);1-2,4,6-8,10-16,24H,3,5,9,17-18H2,(H,29,30)(H,31,32)
InChIKeyDMDISTZUYRTSDL-UHFFFAOYSA-N
XLogP12.27
TPSA144.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.14
LogP ≤ 512.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)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-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 87523383) is N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCCC2N(Cc1ccc(-c2nc3ccccc3o2)cc1)Cc1nc2ccccc2[nH]1.c1cnc2c(c1)CCCC2N(Cc1ccc(-c2ncc[nH]2)cc1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is DMDISTZUYRTSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O.C27H26N6/c1-2-10-25-24(9-1)33-29(34-25)20-36(27-12-5-7-22-8-6-18-32-30(22)27)19-21-14-16-23(17-15-21)31-35-26-11-3-4-13-28(26)37-31;1-2-8-23-22(7-1)31-25(32-23)18-33(24-9-3-5-20-6-4-14-28-26(20)24)17-19-10-12-21(13-11-19)27-29-15-16-30-27/h1-4,6,8-11,13-18,27H,5,7,12,19-20H2,(H,33,34);1-2,4,6-8,10-16,24H,3,5,9,17-18H2,(H,29,30)(H,31,32).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 920.14 g/mol, XLogP of 12.27, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 87523383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).