7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid

C25H32N4O2 — CID 70129080

IUPAC7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid
SMILESO=C(O)CC(CCCCNCC1=CC=C2CCCNC2N1)c1cnc2ccccc2c1
InChIInChI=1S/C25H32N4O2/c30-24(31)15-19(21-14-20-7-1-2-9-23(20)28-16-21)6-3-4-12-26-17-22-11-10-18-8-5-13-27-25(18)29-22/h1-2,7,9-11,14,16,19,25-27,29H,3-6,8,12-13,15,17H2,(H,30,31)
InChIKeyMUHMQXREQOBCDC-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.68
Rot. Bonds10

About 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid

7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid (PubChem CID 70129080) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid.

Molecular Properties

Compound Name7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid
PubChem CID70129080
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid
SMILESO=C(O)CC(CCCCNCC1=CC=C2CCCNC2N1)c1cnc2ccccc2c1
InChIInChI=1S/C25H32N4O2/c30-24(31)15-19(21-14-20-7-1-2-9-23(20)28-16-21)6-3-4-12-26-17-22-11-10-18-8-5-13-27-25(18)29-22/h1-2,7,9-11,14,16,19,25-27,29H,3-6,8,12-13,15,17H2,(H,30,31)
InChIKeyMUHMQXREQOBCDC-UHFFFAOYSA-N
XLogP3.68
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid?
The IUPAC name of 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid (CID 70129080) is 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid.
What is the SMILES notation for 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid?
The canonical SMILES for 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid is O=C(O)CC(CCCCNCC1=CC=C2CCCNC2N1)c1cnc2ccccc2c1.
What is the InChIKey of 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid?
The InChIKey is MUHMQXREQOBCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c30-24(31)15-19(21-14-20-7-1-2-9-23(20)28-16-21)6-3-4-12-26-17-22-11-10-18-8-5-13-27-25(18)29-22/h1-2,7,9-11,14,16,19,25-27,29H,3-6,8,12-13,15,17H2,(H,30,31).
What are the key properties of 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid?
7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid has a molecular weight of 420.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,5,6,7,8,8a-hexahydro-1,8-naphthyridin-2-ylmethylamino)-3-quinolin-3-ylheptanoic acid is sourced from PubChem (CID 70129080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).