N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

C20H25IN6 — CID 10097945

IUPACN-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESCCc1cc(I)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2
InChIInChI=1S/C20H25IN6/c1-2-13-11-14-16(6-10-23-18(14)15(21)12-13)22-8-4-9-25-20-26-17-5-3-7-24-19(17)27-20/h3,5,7,11-12,16,22-23H,2,4,6,8-10H2,1H3,(H2,24,25,26,27)
InChIKeyGUACDAXYBKVFIR-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.07
Rot. Bonds7

About N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (PubChem CID 10097945) has the molecular formula C20H25IN6 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
PubChem CID10097945
Molecular FormulaC20H25IN6
Molecular Weight476.37 g/mol
Exact Mass476.12
IUPAC NameN-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
SMILESCCc1cc(I)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2
InChIInChI=1S/C20H25IN6/c1-2-13-11-14-16(6-10-23-18(14)15(21)12-13)22-8-4-9-25-20-26-17-5-3-7-24-19(17)27-20/h3,5,7,11-12,16,22-23H,2,4,6,8-10H2,1H3,(H2,24,25,26,27)
InChIKeyGUACDAXYBKVFIR-UHFFFAOYSA-N
XLogP4.07
TPSA77.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The IUPAC name of N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (CID 10097945) is N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine.
What is the SMILES notation for N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The canonical SMILES for N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is CCc1cc(I)c2c(c1)C(NCCCNc1nc3ncccc3[nH]1)CCN2.
What is the InChIKey of N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
The InChIKey is GUACDAXYBKVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25IN6/c1-2-13-11-14-16(6-10-23-18(14)15(21)12-13)22-8-4-9-25-20-26-17-5-3-7-24-19(17)27-20/h3,5,7,11-12,16,22-23H,2,4,6,8-10H2,1H3,(H2,24,25,26,27).
What are the key properties of N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine?
N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine has a molecular weight of 476.37 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-8-iodo-1,2,3,4-tetrahydroquinolin-4-yl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 10097945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).