[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid

C31H44N6O2 — CID 68868580

IUPAC[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(CC(NC(=O)O)C(C)(C)C)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C31H44N6O2/c1-31(2,3)27(34-30(38)39)20-36-17-9-10-22(18-36)19-37-25-14-6-5-13-24(25)33-28(37)21-35(4)26-15-7-11-23-12-8-16-32-29(23)26/h5-6,8,12-14,16,22,26-27,34H,7,9-11,15,17-21H2,1-4H3,(H,38,39)/t22-,26-,27?/m0/s1
InChIKeyPMHIGEHUIQJCHU-MGPDQUCFSA-N
MW532.73 g/mol
LogP5.34
Rot. Bonds8

About [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid

[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid (PubChem CID 68868580) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
PubChem CID68868580
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC Name[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid
SMILESCN(Cc1nc2ccccc2n1C[C@H]1CCCN(CC(NC(=O)O)C(C)(C)C)C1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C31H44N6O2/c1-31(2,3)27(34-30(38)39)20-36-17-9-10-22(18-36)19-37-25-14-6-5-13-24(25)33-28(37)21-35(4)26-15-7-11-23-12-8-16-32-29(23)26/h5-6,8,12-14,16,22,26-27,34H,7,9-11,15,17-21H2,1-4H3,(H,38,39)/t22-,26-,27?/m0/s1
InChIKeyPMHIGEHUIQJCHU-MGPDQUCFSA-N
XLogP5.34
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[[1-[[(3S)-1-(2-methylpropyl)piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525963
N-methyl-N-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 140525984
tert-butyl 3-[[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 69247568
tert-butyl-[1-(carboxyamino)-2,2-dimethyl-1-[(3R)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]propyl]carbamic acid
CID 69248597
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]methylidene]carbamate
CID 86619798
2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]acetic acid
CID 68868531
N-methyl-N-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11661361
N-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 71106334
[2,2,4,4-tetramethyl-1-[2-[[3-methylbutyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]pentan-3-yl]carbamic acid
CID 68868840
N-[[1-(5-aminopentyl)benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 45484547
2,2,2-trifluoro-N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]acetamide
CID 45484535
N-methyl-N-[[1-[[2-(methylaminomethyl)phenyl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 143187001

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid (CID 68868580) is [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid is CN(Cc1nc2ccccc2n1C[C@H]1CCCN(CC(NC(=O)O)C(C)(C)C)C1)[C@H]1CCCc2cccnc21.
What is the InChIKey of [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid?
The InChIKey is PMHIGEHUIQJCHU-MGPDQUCFSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-31(2,3)27(34-30(38)39)20-36-17-9-10-22(18-36)19-37-25-14-6-5-13-24(25)33-28(37)21-35(4)26-15-7-11-23-12-8-16-32-29(23)26/h5-6,8,12-14,16,22,26-27,34H,7,9-11,15,17-21H2,1-4H3,(H,38,39)/t22-,26-,27?/m0/s1.
What are the key properties of [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid?
[3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid has a molecular weight of 532.73 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-1-[(3S)-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 68868580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).