2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

C29H44N4O2 — CID 118607488

IUPAC2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H44N4O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33/h19-23H,3-18H2,1-2H3,(H,30,31)
InChIKeyFACDBZNPDREQDS-UHFFFAOYSA-N
MW480.70 g/mol
LogP5.66
Rot. Bonds9

About 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine

2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (PubChem CID 118607488) has the molecular formula C29H44N4O2 and a molecular weight of 480.70 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.

Molecular Properties

Compound Name2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
PubChem CID118607488
Molecular FormulaC29H44N4O2
Molecular Weight480.70 g/mol
Exact Mass480.35
IUPAC Name2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine
SMILESCOc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C29H44N4O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33/h19-23H,3-18H2,1-2H3,(H,30,31)
InChIKeyFACDBZNPDREQDS-UHFFFAOYSA-N
XLogP5.66
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine (CID 118607488) is 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine.
What is the SMILES notation for 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The canonical SMILES for 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
The InChIKey is FACDBZNPDREQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O2/c1-32-16-11-23(12-17-32)30-26-20-25(22-9-4-3-5-10-22)31-27-21-29(28(34-2)19-24(26)27)35-18-8-15-33-13-6-7-14-33/h19-23H,3-18H2,1-2H3,(H,30,31).
What are the key properties of 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine?
2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine has a molecular weight of 480.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methoxy-N-(1-methylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-amine is sourced from PubChem (CID 118607488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).