(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C22H27N5 — CID 166508327

IUPAC(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(Cc1nc2ccccc2[nH]1)C[C@@H]1CCCN1
InChIInChI=1S/C22H27N5/c1-2-10-19-18(9-1)25-21(26-19)15-27(14-17-8-5-12-23-17)20-11-3-6-16-7-4-13-24-22(16)20/h1-2,4,7,9-10,13,17,20,23H,3,5-6,8,11-12,14-15H2,(H,25,26)/t17-,20-/m0/s1
InChIKeyQNNRCRXWNSDGHM-PXNSSMCTSA-N
MW361.49 g/mol
LogP3.59
Rot. Bonds5

About (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 166508327) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID166508327
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESc1cnc2c(c1)CCC[C@@H]2N(Cc1nc2ccccc2[nH]1)C[C@@H]1CCCN1
InChIInChI=1S/C22H27N5/c1-2-10-19-18(9-1)25-21(26-19)15-27(14-17-8-5-12-23-17)20-11-3-6-16-7-4-13-24-22(16)20/h1-2,4,7,9-10,13,17,20,23H,3,5-6,8,11-12,14-15H2,(H,25,26)/t17-,20-/m0/s1
InChIKeyQNNRCRXWNSDGHM-PXNSSMCTSA-N
XLogP3.59
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 138722741
(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 59694180
N-(1H-benzimidazol-2-ylmethyl)-N-(2,3-dihydropyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 163618921
2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine
CID 10172625
N-(1H-benzimidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 139988569
N-[[3-(aminomethyl)pyrazin-2-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53324533
N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 10193750
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(nitrosomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 91107225
N-(1H-benzimidazol-2-ylmethyl)-N-(2-trimethylsilylethoxymethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 69207401
2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane
CID 159522387

Frequently Asked Questions

What is the IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 166508327) is (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is c1cnc2c(c1)CCC[C@@H]2N(Cc1nc2ccccc2[nH]1)C[C@@H]1CCCN1.
What is the InChIKey of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is QNNRCRXWNSDGHM-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H27N5/c1-2-10-19-18(9-1)25-21(26-19)15-27(14-17-8-5-12-23-17)20-11-3-6-16-7-4-13-24-22(16)20/h1-2,4,7,9-10,13,17,20,23H,3,5-6,8,11-12,14-15H2,(H,25,26)/t17-,20-/m0/s1.
What are the key properties of (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 361.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 166508327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).