(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C23H30N6 — CID 11610819

IUPAC(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1CCN(c2cccc3[nH]c(CN(C)[C@H]4CCCc5cccnc54)nc23)CC1
InChIInChI=1S/C23H30N6/c1-27-12-14-29(15-13-27)20-10-4-8-18-23(20)26-21(25-18)16-28(2)19-9-3-6-17-7-5-11-24-22(17)19/h4-5,7-8,10-11,19H,3,6,9,12-16H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyRARYKEKXHDOFGV-IBGZPJMESA-N
MW390.54 g/mol
LogP3.22
Rot. Bonds4

About (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 11610819) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

Compound Name(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
PubChem CID11610819
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
SMILESCN1CCN(c2cccc3[nH]c(CN(C)[C@H]4CCCc5cccnc54)nc23)CC1
InChIInChI=1S/C23H30N6/c1-27-12-14-29(15-13-27)20-10-4-8-18-23(20)26-21(25-18)16-28(2)19-9-3-6-17-7-5-11-24-22(17)19/h4-5,7-8,10-11,19H,3,6,9,12-16H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyRARYKEKXHDOFGV-IBGZPJMESA-N
XLogP3.22
TPSA51.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The IUPAC name of (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 11610819) is (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.
What is the SMILES notation for (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The canonical SMILES for (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CN1CCN(c2cccc3[nH]c(CN(C)[C@H]4CCCc5cccnc54)nc23)CC1.
What is the InChIKey of (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
The InChIKey is RARYKEKXHDOFGV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6/c1-27-12-14-29(15-13-27)20-10-4-8-18-23(20)26-21(25-18)16-28(2)19-9-3-6-17-7-5-11-24-22(17)19/h4-5,7-8,10-11,19H,3,6,9,12-16H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?
(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 390.54 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 11610819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).