1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one

C26H35N3O2 — CID 159930468

IUPAC1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H35N3O2/c1-20(30)25(21-8-3-2-4-9-21)29-17-14-24(15-18-29)31-19-6-5-11-23-13-12-22-10-7-16-27-26(22)28-23/h2-4,8-9,12-13,24-25H,5-7,10-11,14-19H2,1H3,(H,27,28)
InChIKeyZGCIGVFSUGQZSP-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.57
Rot. Bonds9

About 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one

1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one (PubChem CID 159930468) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
PubChem CID159930468
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C26H35N3O2/c1-20(30)25(21-8-3-2-4-9-21)29-17-14-24(15-18-29)31-19-6-5-11-23-13-12-22-10-7-16-27-26(22)28-23/h2-4,8-9,12-13,24-25H,5-7,10-11,14-19H2,1H3,(H,27,28)
InChIKeyZGCIGVFSUGQZSP-UHFFFAOYSA-N
XLogP4.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 135312381
2-(3-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419025
1-(2-ethoxyphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 157345711
2-(2-methoxyphenyl)-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 135312542
2-(3-chlorophenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 135312185
(2S)-2-[4-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158460398
2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 135312372
2-(2-cyclopropyloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417299
(2R)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-(3-ethylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(1S)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1R)-1-(2-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1R)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one;(1S)-1-(4-ethylphenyl)-1-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]propan-2-one
CID 159084414
2-[2-(1,1-difluoroethyl)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146417446
(2R)-2-[2-(2-methylpropoxy)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146431808
(2R)-2-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid
CID 146431516

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one (CID 159930468) is 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one is CC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one?
The InChIKey is ZGCIGVFSUGQZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20(30)25(21-8-3-2-4-9-21)29-17-14-24(15-18-29)31-19-6-5-11-23-13-12-22-10-7-16-27-26(22)28-23/h2-4,8-9,12-13,24-25H,5-7,10-11,14-19H2,1H3,(H,27,28).
What are the key properties of 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one?
1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one has a molecular weight of 421.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 159930468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).