4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline

C30H33Cl2FN4O4 — CID 166462274

IUPAC4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc2c(c(OC)c1)OC1(CCN(C(C)C)CC1)OC2)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C30H33Cl2FN4O4/c1-16(2)37-9-7-30(8-10-37)39-15-19-11-18(12-24(38-4)28(19)41-30)27(35)21-13-20(5-6-23(21)34)40-17(3)25-22(31)14-36-29(33)26(25)32/h5-6,11-14,16-17,35H,7-10,15,34H2,1-4H3/b35-27+/t17-/m1/s1
InChIKeyAARAMIGSKLYKPI-KGBQYNOKSA-N
MW603.52 g/mol
LogP6.78
Rot. Bonds7

About 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline

4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline (PubChem CID 166462274) has the molecular formula C30H33Cl2FN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline
PubChem CID166462274
Molecular FormulaC30H33Cl2FN4O4
Molecular Weight603.52 g/mol
Exact Mass602.19
IUPAC Name4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline
SMILES[H]/N=C(\c1cc2c(c(OC)c1)OC1(CCN(C(C)C)CC1)OC2)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N
InChIInChI=1S/C30H33Cl2FN4O4/c1-16(2)37-9-7-30(8-10-37)39-15-19-11-18(12-24(38-4)28(19)41-30)27(35)21-13-20(5-6-23(21)34)40-17(3)25-22(31)14-36-29(33)26(25)32/h5-6,11-14,16-17,35H,7-10,15,34H2,1-4H3/b35-27+/t17-/m1/s1
InChIKeyAARAMIGSKLYKPI-KGBQYNOKSA-N
XLogP6.78
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline?
The IUPAC name of 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline (CID 166462274) is 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline.
What is the SMILES notation for 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline?
The canonical SMILES for 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline is [H]/N=C(\c1cc2c(c(OC)c1)OC1(CCN(C(C)C)CC1)OC2)c1cc(O[C@H](C)c2c(Cl)cnc(F)c2Cl)ccc1N.
What is the InChIKey of 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline?
The InChIKey is AARAMIGSKLYKPI-KGBQYNOKSA-N. The full InChI is InChI=1S/C30H33Cl2FN4O4/c1-16(2)37-9-7-30(8-10-37)39-15-19-11-18(12-24(38-4)28(19)41-30)27(35)21-13-20(5-6-23(21)34)40-17(3)25-22(31)14-36-29(33)26(25)32/h5-6,11-14,16-17,35H,7-10,15,34H2,1-4H3/b35-27+/t17-/m1/s1.
What are the key properties of 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline?
4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline has a molecular weight of 603.52 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-2-(8-methoxy-1'-propan-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-carboximidoyl)aniline is sourced from PubChem (CID 166462274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).