(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine

C22H27Cl2N3O — CID 15982168

IUPAC(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
SMILESClc1ccc([C@@H]2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIInChI=1S/C22H27Cl2N3O/c23-20-6-5-16(11-21(20)24)18-14-25-13-17-12-22(26-15-19(17)18)28-10-4-9-27-7-2-1-3-8-27/h5-6,11-12,15,18,25H,1-4,7-10,13-14H2/t18-/m0/s1
InChIKeyRTXNVJXREKUAHX-SFHVURJKSA-N
MW420.38 g/mol
LogP4.88
Rot. Bonds6

About (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine

(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine (PubChem CID 15982168) has the molecular formula C22H27Cl2N3O and a molecular weight of 420.38 g/mol. Its IUPAC name is (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine.

Molecular Properties

Compound Name(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
PubChem CID15982168
Molecular FormulaC22H27Cl2N3O
Molecular Weight420.38 g/mol
Exact Mass419.15
IUPAC Name(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
SMILESClc1ccc([C@@H]2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl
InChIInChI=1S/C22H27Cl2N3O/c23-20-6-5-16(11-21(20)24)18-14-25-13-17-12-22(26-15-19(17)18)28-10-4-9-27-7-2-1-3-8-27/h5-6,11-12,15,18,25H,1-4,7-10,13-14H2/t18-/m0/s1
InChIKeyRTXNVJXREKUAHX-SFHVURJKSA-N
XLogP4.88
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine?
The IUPAC name of (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine (CID 15982168) is (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine.
What is the SMILES notation for (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine?
The canonical SMILES for (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine is Clc1ccc([C@@H]2CNCc3cc(OCCCN4CCCCC4)ncc32)cc1Cl.
What is the InChIKey of (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine?
The InChIKey is RTXNVJXREKUAHX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27Cl2N3O/c23-20-6-5-16(11-21(20)24)18-14-25-13-17-12-22(26-15-19(17)18)28-10-4-9-27-7-2-1-3-8-27/h5-6,11-12,15,18,25H,1-4,7-10,13-14H2/t18-/m0/s1.
What are the key properties of (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine?
(4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine has a molecular weight of 420.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine is sourced from PubChem (CID 15982168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).