N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

C27H31BrN6 — CID 69086385

IUPACN-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
SMILESBr.c1ccc(CNCc2ccc(CN(Cc3cnc[nH]3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C27H30N6.BrH/c1-2-13-30-24(7-1)16-28-15-21-9-11-22(12-10-21)18-33(19-25-17-29-20-32-25)26-8-3-5-23-6-4-14-31-27(23)26;/h1-2,4,6-7,9-14,17,20,26,28H,3,5,8,15-16,18-19H2,(H,29,32);1H
InChIKeyPKXUBFRSLGTJJF-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.15
Rot. Bonds9

About N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide

N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (PubChem CID 69086385) has the molecular formula C27H31BrN6 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
PubChem CID69086385
Molecular FormulaC27H31BrN6
Molecular Weight519.49 g/mol
Exact Mass518.18
IUPAC NameN-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
SMILESBr.c1ccc(CNCc2ccc(CN(Cc3cnc[nH]3)C3CCCc4cccnc43)cc2)nc1
InChIInChI=1S/C27H30N6.BrH/c1-2-13-30-24(7-1)16-28-15-21-9-11-22(12-10-21)18-33(19-25-17-29-20-32-25)26-8-3-5-23-6-4-14-31-27(23)26;/h1-2,4,6-7,9-14,17,20,26,28H,3,5,8,15-16,18-19H2,(H,29,32);1H
InChIKeyPKXUBFRSLGTJJF-UHFFFAOYSA-N
XLogP5.15
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide (CID 69086385) is N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is Br.c1ccc(CNCc2ccc(CN(Cc3cnc[nH]3)C3CCCc4cccnc43)cc2)nc1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
The InChIKey is PKXUBFRSLGTJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6.BrH/c1-2-13-30-24(7-1)16-28-15-21-9-11-22(12-10-21)18-33(19-25-17-29-20-32-25)26-8-3-5-23-6-4-14-31-27(23)26;/h1-2,4,6-7,9-14,17,20,26,28H,3,5,8,15-16,18-19H2,(H,29,32);1H.
What are the key properties of N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide?
N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide has a molecular weight of 519.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide is sourced from PubChem (CID 69086385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).