1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol

C25H31N3O — CID 123473616

IUPAC1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol
SMILESCCCC#CCCC1CCC(n2c(C(C)O)nc3cnc4ccccc4c32)CC1
InChIInChI=1S/C25H31N3O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)28-24-21-11-8-9-12-22(21)26-17-23(24)27-25(28)18(2)29/h8-9,11-12,17-20,29H,3-4,7,10,13-16H2,1-2H3
InChIKeyKIFZXNTYUQPTCP-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.95
Rot. Bonds5

About 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol

1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol (PubChem CID 123473616) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol
PubChem CID123473616
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol
SMILESCCCC#CCCC1CCC(n2c(C(C)O)nc3cnc4ccccc4c32)CC1
InChIInChI=1S/C25H31N3O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)28-24-21-11-8-9-12-22(21)26-17-23(24)27-25(28)18(2)29/h8-9,11-12,17-20,29H,3-4,7,10,13-16H2,1-2H3
InChIKeyKIFZXNTYUQPTCP-UHFFFAOYSA-N
XLogP5.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol?
The IUPAC name of 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol (CID 123473616) is 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol.
What is the SMILES notation for 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol?
The canonical SMILES for 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol is CCCC#CCCC1CCC(n2c(C(C)O)nc3cnc4ccccc4c32)CC1.
What is the InChIKey of 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol?
The InChIKey is KIFZXNTYUQPTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-4-5-6-7-10-19-13-15-20(16-14-19)28-24-21-11-8-9-12-22(21)26-17-23(24)27-25(28)18(2)29/h8-9,11-12,17-20,29H,3-4,7,10,13-16H2,1-2H3.
What are the key properties of 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol?
1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol has a molecular weight of 389.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hept-3-ynylcyclohexyl)imidazo[4,5-c]quinolin-2-yl]ethanol is sourced from PubChem (CID 123473616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).