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

C35H51N3O4 — CID 175117925

IUPACtert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCC1(C)CCC(c2ccccc2C2C(OCCCCc3ccc4c(n3)CCCN4)CCN2CC(=O)OC(C)(C)C)OC1
InChIInChI=1S/C35H51N3O4/c1-34(2,3)42-32(39)23-38-21-18-31(40-22-9-8-11-25-15-16-28-29(37-25)14-10-20-36-28)33(38)27-13-7-6-12-26(27)30-17-19-35(4,5)24-41-30/h6-7,12-13,15-16,30-31,33,36H,8-11,14,17-24H2,1-5H3
InChIKeyFAIWIMJLSKRXNU-UHFFFAOYSA-N
MW577.81 g/mol
LogP6.81
Rot. Bonds10

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

tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 175117925) has the molecular formula C35H51N3O4 and a molecular weight of 577.81 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
PubChem CID175117925
Molecular FormulaC35H51N3O4
Molecular Weight577.81 g/mol
Exact Mass577.39
IUPAC Nametert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate
SMILESCC1(C)CCC(c2ccccc2C2C(OCCCCc3ccc4c(n3)CCCN4)CCN2CC(=O)OC(C)(C)C)OC1
InChIInChI=1S/C35H51N3O4/c1-34(2,3)42-32(39)23-38-21-18-31(40-22-9-8-11-25-15-16-28-29(37-25)14-10-20-36-28)33(38)27-13-7-6-12-26(27)30-17-19-35(4,5)24-41-30/h6-7,12-13,15-16,30-31,33,36H,8-11,14,17-24H2,1-5H3
InChIKeyFAIWIMJLSKRXNU-UHFFFAOYSA-N
XLogP6.81
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 175117925) is tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is CC1(C)CCC(c2ccccc2C2C(OCCCCc3ccc4c(n3)CCCN4)CCN2CC(=O)OC(C)(C)C)OC1.
What is the InChIKey of tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
The InChIKey is FAIWIMJLSKRXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O4/c1-34(2,3)42-32(39)23-38-21-18-31(40-22-9-8-11-25-15-16-28-29(37-25)14-10-20-36-28)33(38)27-13-7-6-12-26(27)30-17-19-35(4,5)24-41-30/h6-7,12-13,15-16,30-31,33,36H,8-11,14,17-24H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate?
tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 577.81 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-(5,5-dimethyloxan-2-yl)phenyl]-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 175117925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).