2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C30H40FN3O4 — CID 146425735

IUPAC2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(F)C1COc2cccc(C(C(=O)O)N3CCC(OCCCCc4ccc5c(n4)NCCC5)C3)c2C1
InChIInChI=1S/C30H40FN3O4/c1-30(2,31)21-17-25-24(9-5-10-26(25)38-19-21)27(29(35)36)34-15-13-23(18-34)37-16-4-3-8-22-12-11-20-7-6-14-32-28(20)33-22/h5,9-12,21,23,27H,3-4,6-8,13-19H2,1-2H3,(H,32,33)(H,35,36)
InChIKeyAOYXCBFHFNGHAW-UHFFFAOYSA-N
MW525.67 g/mol
LogP4.98
Rot. Bonds10

About 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146425735) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146425735
Molecular FormulaC30H40FN3O4
Molecular Weight525.67 g/mol
Exact Mass525.30
IUPAC Name2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(F)C1COc2cccc(C(C(=O)O)N3CCC(OCCCCc4ccc5c(n4)NCCC5)C3)c2C1
InChIInChI=1S/C30H40FN3O4/c1-30(2,31)21-17-25-24(9-5-10-26(25)38-19-21)27(29(35)36)34-15-13-23(18-34)37-16-4-3-8-22-12-11-20-7-6-14-32-28(20)33-22/h5,9-12,21,23,27H,3-4,6-8,13-19H2,1-2H3,(H,32,33)(H,35,36)
InChIKeyAOYXCBFHFNGHAW-UHFFFAOYSA-N
XLogP4.98
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146425735) is 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(F)C1COc2cccc(C(C(=O)O)N3CCC(OCCCCc4ccc5c(n4)NCCC5)C3)c2C1.
What is the InChIKey of 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is AOYXCBFHFNGHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O4/c1-30(2,31)21-17-25-24(9-5-10-26(25)38-19-21)27(29(35)36)34-15-13-23(18-34)37-16-4-3-8-22-12-11-20-7-6-14-32-28(20)33-22/h5,9-12,21,23,27H,3-4,6-8,13-19H2,1-2H3,(H,32,33)(H,35,36).
What are the key properties of 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 525.67 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromen-5-yl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).