tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

C31H40FN5O5 — CID 88924376

IUPACtert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C31H40FN5O5/c1-30(2,3)42-29(39)34-27-17-21(7-12-33-27)20-36-13-8-22(9-14-36)28(38)37-15-10-31(11-16-37)19-25(35-40-4)24-18-23(32)5-6-26(24)41-31/h5-7,12,17-18,22H,8-11,13-16,19-20H2,1-4H3,(H,33,34,39)/b35-25+
InChIKeyOVQDGWBZEOYTIC-KVQDIILNSA-N
MW581.69 g/mol
LogP4.97
Rot. Bonds5

About tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate

tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 88924376) has the molecular formula C31H40FN5O5 and a molecular weight of 581.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
PubChem CID88924376
Molecular FormulaC31H40FN5O5
Molecular Weight581.69 g/mol
Exact Mass581.30
IUPAC Nametert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate
SMILESCO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C31H40FN5O5/c1-30(2,3)42-29(39)34-27-17-21(7-12-33-27)20-36-13-8-22(9-14-36)28(38)37-15-10-31(11-16-37)19-25(35-40-4)24-18-23(32)5-6-26(24)41-31/h5-7,12,17-18,22H,8-11,13-16,19-20H2,1-4H3,(H,33,34,39)/b35-25+
InChIKeyOVQDGWBZEOYTIC-KVQDIILNSA-N
XLogP4.97
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate (CID 88924376) is tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is CO/N=C1\CC2(CCN(C(=O)C3CCN(Cc4ccnc(NC(=O)OC(C)(C)C)c4)CC3)CC2)Oc2ccc(F)cc21.
What is the InChIKey of tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
The InChIKey is OVQDGWBZEOYTIC-KVQDIILNSA-N. The full InChI is InChI=1S/C31H40FN5O5/c1-30(2,3)42-29(39)34-27-17-21(7-12-33-27)20-36-13-8-22(9-14-36)28(38)37-15-10-31(11-16-37)19-25(35-40-4)24-18-23(32)5-6-26(24)41-31/h5-7,12,17-18,22H,8-11,13-16,19-20H2,1-4H3,(H,33,34,39)/b35-25+.
What are the key properties of tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 581.69 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl]piperidin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 88924376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).