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

C22H27N5 — CID 138722741

IUPAC(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNC[C@H]1C[C@@H]1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H27N5/c23-12-16-11-17(16)13-27(14-21-25-18-7-1-2-8-19(18)26-21)20-9-3-5-15-6-4-10-24-22(15)20/h1-2,4,6-8,10,16-17,20H,3,5,9,11-14,23H2,(H,25,26)/t16-,17-,20+/m1/s1
InChIKeyULKDASZPXLYXGJ-HLIPFELVSA-N
MW361.49 g/mol
LogP3.43
Rot. Bonds6

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

(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 138722741) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID138722741
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
SMILESNC[C@H]1C[C@@H]1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C22H27N5/c23-12-16-11-17(16)13-27(14-21-25-18-7-1-2-8-19(18)26-21)20-9-3-5-15-6-4-10-24-22(15)20/h1-2,4,6-8,10,16-17,20H,3,5,9,11-14,23H2,(H,25,26)/t16-,17-,20+/m1/s1
InChIKeyULKDASZPXLYXGJ-HLIPFELVSA-N
XLogP3.43
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
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
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 166508327
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-(2,3-dihydropyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 163618921
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(nitrosomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 91107225
N'-(1H-benzimidazol-2-ylmethyl)-2-cyclopropyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 69177603
N-(1H-benzimidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 139988569
N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 160548314

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine (CID 138722741) is (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is NC[C@H]1C[C@@H]1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is ULKDASZPXLYXGJ-HLIPFELVSA-N. The full InChI is InChI=1S/C22H27N5/c23-12-16-11-17(16)13-27(14-21-25-18-7-1-2-8-19(18)26-21)20-9-3-5-15-6-4-10-24-22(15)20/h1-2,4,6-8,10,16-17,20H,3,5,9,11-14,23H2,(H,25,26)/t16-,17-,20+/m1/s1.
What are the key properties of (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 361.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 138722741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).