propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C29H32FN3O5S — CID 71081470

IUPACpropan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccc(F)cn5)cn4)ccc3O2)CC1
InChIInChI=1S/C29H32FN3O5S/c1-20(2)37-28(34)33-13-11-29(12-14-33)10-9-23-15-22(4-8-27(23)38-29)26-7-3-21(16-32-26)18-39(35,36)19-25-6-5-24(30)17-31-25/h3-8,15-17,20H,9-14,18-19H2,1-2H3
InChIKeyMJXVMHPYRYDMPY-UHFFFAOYSA-N
MW553.66 g/mol
LogP5.10
Rot. Bonds6

About propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71081470) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71081470
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Namepropan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccc(F)cn5)cn4)ccc3O2)CC1
InChIInChI=1S/C29H32FN3O5S/c1-20(2)37-28(34)33-13-11-29(12-14-33)10-9-23-15-22(4-8-27(23)38-29)26-7-3-21(16-32-26)18-39(35,36)19-25-6-5-24(30)17-31-25/h3-8,15-17,20H,9-14,18-19H2,1-2H3
InChIKeyMJXVMHPYRYDMPY-UHFFFAOYSA-N
XLogP5.10
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71081470) is propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CC(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccc(F)cn5)cn4)ccc3O2)CC1.
What is the InChIKey of propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is MJXVMHPYRYDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-20(2)37-28(34)33-13-11-29(12-14-33)10-9-23-15-22(4-8-27(23)38-29)26-7-3-21(16-32-26)18-39(35,36)19-25-6-5-24(30)17-31-25/h3-8,15-17,20H,9-14,18-19H2,1-2H3.
What are the key properties of propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71081470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).