[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid

C23H28N6O3 — CID 69229740

IUPAC[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCN(Cc1nc2c(NC(=O)C(C)(C)NC(=O)O)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H28N6O3/c1-23(2,28-22(31)32)21(30)26-16-10-5-9-15-20(16)27-18(25-15)13-29(3)17-11-4-7-14-8-6-12-24-19(14)17/h5-6,8-10,12,17,28H,4,7,11,13H2,1-3H3,(H,25,27)(H,26,30)(H,31,32)
InChIKeyNDBUUUOMSJSSNY-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.45
Rot. Bonds6

About [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid

[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 69229740) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID69229740
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCN(Cc1nc2c(NC(=O)C(C)(C)NC(=O)O)cccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C23H28N6O3/c1-23(2,28-22(31)32)21(30)26-16-10-5-9-15-20(16)27-18(25-15)13-29(3)17-11-4-7-14-8-6-12-24-19(14)17/h5-6,8-10,12,17,28H,4,7,11,13H2,1-3H3,(H,25,27)(H,26,30)(H,31,32)
InChIKeyNDBUUUOMSJSSNY-UHFFFAOYSA-N
XLogP3.45
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 69229740) is [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid is CN(Cc1nc2c(NC(=O)C(C)(C)NC(=O)O)cccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is NDBUUUOMSJSSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,28-22(31)32)21(30)26-16-10-5-9-15-20(16)27-18(25-15)13-29(3)17-11-4-7-14-8-6-12-24-19(14)17/h5-6,8-10,12,17,28H,4,7,11,13H2,1-3H3,(H,25,27)(H,26,30)(H,31,32).
What are the key properties of [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 436.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69229740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).