tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

C22H31N3O5 — CID 171504615

IUPACtert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccnc(C2=CN(C(=O)OC(C)(C)C)CCCC2)c1C=O
InChIInChI=1S/C22H31N3O5/c1-21(2,3)29-19(27)24-17-10-11-23-18(16(17)14-26)15-9-7-8-12-25(13-15)20(28)30-22(4,5)6/h10-11,13-14H,7-9,12H2,1-6H3,(H,23,24,27)
InChIKeyLCOPWSUECCWVJY-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 171504615) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID171504615
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1ccnc(C2=CN(C(=O)OC(C)(C)C)CCCC2)c1C=O
InChIInChI=1S/C22H31N3O5/c1-21(2,3)29-19(27)24-17-10-11-23-18(16(17)14-26)15-9-7-8-12-25(13-15)20(28)30-22(4,5)6/h10-11,13-14H,7-9,12H2,1-6H3,(H,23,24,27)
InChIKeyLCOPWSUECCWVJY-UHFFFAOYSA-N
XLogP5.00
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate
CID 171504505
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 154779324
tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
CID 171504618
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl N-[2-[6-(difluoromethoxy)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
CID 171504533
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 178084001
tert-butyl N-([1,3]dioxolo[4,5-b]pyridin-7-yl)carbamate
CID 68546563
tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 90103303
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
methyl 5-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3H-benzimidazol-3-ium-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate formate
CID 156818157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 171504615) is tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccnc(C2=CN(C(=O)OC(C)(C)C)CCCC2)c1C=O.
What is the InChIKey of tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is LCOPWSUECCWVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-21(2,3)29-19(27)24-17-10-11-23-18(16(17)14-26)15-9-7-8-12-25(13-15)20(28)30-22(4,5)6/h10-11,13-14H,7-9,12H2,1-6H3,(H,23,24,27).
What are the key properties of tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 171504615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).