7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride

C16H27Cl2N3O — CID 146417597

IUPAC7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
SMILESCl.Cl.c1cc2c(nc1CCCCO[C@@H]1CCNC1)NCCC2
InChIInChI=1S/C16H25N3O.2ClH/c1(2-11-20-15-8-10-17-12-15)5-14-7-6-13-4-3-9-18-16(13)19-14;;/h6-7,15,17H,1-5,8-12H2,(H,18,19);2*1H/t15-;;/m1../s1
InChIKeyXTTVGAYMIJYOPN-QCUBGVIVSA-N
MW348.32 g/mol
LogP2.98
Rot. Bonds6

About 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride

7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride (PubChem CID 146417597) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride.

Molecular Properties

Compound Name7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
PubChem CID146417597
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
SMILESCl.Cl.c1cc2c(nc1CCCCO[C@@H]1CCNC1)NCCC2
InChIInChI=1S/C16H25N3O.2ClH/c1(2-11-20-15-8-10-17-12-15)5-14-7-6-13-4-3-9-18-16(13)19-14;;/h6-7,15,17H,1-5,8-12H2,(H,18,19);2*1H/t15-;;/m1../s1
InChIKeyXTTVGAYMIJYOPN-QCUBGVIVSA-N
XLogP2.98
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(4-pyrrolidin-3-yloxybutyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride
CID 146417599
7-(5-pyrrolidin-3-ylpentyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;hydrochloride
CID 146423102
7-[3-(pyrrolidin-3-ylmethoxy)propyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 146423040
3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidine-1-carboxylic acid
CID 172704218
7-[4-[(1R)-2,2-dimethylcyclopentyl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 176954656
7-[5-[(3S)-pyrrolidin-3-yl]hexyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 170052630
7-[6-(azetidin-3-yl)hexyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;ethane
CID 177029160
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethanamine;dihydrochloride
CID 22678213
[1-carboxy-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]propyl]azanide;yttrium
CID 171833196
N-ethyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-amine
CID 154031401
3-amino-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-2-ol
CID 171832938

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride?
The IUPAC name of 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride (CID 146417597) is 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride.
What is the SMILES notation for 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride?
The canonical SMILES for 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride is Cl.Cl.c1cc2c(nc1CCCCO[C@@H]1CCNC1)NCCC2.
What is the InChIKey of 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride?
The InChIKey is XTTVGAYMIJYOPN-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1(2-11-20-15-8-10-17-12-15)5-14-7-6-13-4-3-9-18-16(13)19-14;;/h6-7,15,17H,1-5,8-12H2,(H,18,19);2*1H/t15-;;/m1../s1.
What are the key properties of 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride?
7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;dihydrochloride is sourced from PubChem (CID 146417597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).