methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C25H33N3O3 — CID 135312381

IUPACmethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H33N3O3/c1-30-25(29)23(19-8-3-2-4-9-19)28-16-14-22(18-28)31-17-6-5-11-21-13-12-20-10-7-15-26-24(20)27-21/h2-4,8-9,12-13,22-23H,5-7,10-11,14-18H2,1H3,(H,26,27)
InChIKeyOLEQGKGZNZGNAK-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.77
Rot. Bonds9

About methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate

methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 135312381) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
PubChem CID135312381
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C25H33N3O3/c1-30-25(29)23(19-8-3-2-4-9-19)28-16-14-22(18-28)31-17-6-5-11-21-13-12-20-10-7-15-26-24(20)27-21/h2-4,8-9,12-13,22-23H,5-7,10-11,14-18H2,1H3,(H,26,27)
InChIKeyOLEQGKGZNZGNAK-UHFFFAOYSA-N
XLogP3.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.77
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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Related Compounds

1-phenyl-1-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]piperidin-1-yl]propan-2-one
CID 159930468
methyl 2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
CID 157053292
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-methylphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 142419025
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-(2-cyclopropylphenyl)-2-[(3R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxy]pyrrolidin-1-yl]acetic acid
CID 146431516
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The IUPAC name of methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 135312381) is methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The canonical SMILES for methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The InChIKey is OLEQGKGZNZGNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-30-25(29)23(19-8-3-2-4-9-19)28-16-14-22(18-28)31-17-6-5-11-21-13-12-20-10-7-15-26-24(20)27-21/h2-4,8-9,12-13,22-23H,5-7,10-11,14-18H2,1H3,(H,26,27).
What are the key properties of methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 423.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 135312381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).