tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate

C24H30N2O4 — CID 178084001

IUPACtert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C(=C\C=C/C)OC(=O)Nc1ccc(C2=CN(C(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C24H30N2O4/c1-6-8-11-21(7-2)29-22(27)25-20-14-12-18(13-15-20)19-10-9-16-26(17-19)23(28)30-24(3,4)5/h6-8,11-15,17H,2,9-10,16H2,1,3-5H3,(H,25,27)/b8-6-,21-11+
InChIKeyNNFJFOLKXGRWAX-DDXVOHCGSA-N
MW410.51 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 178084001) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID178084001
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nametert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=C/C(=C\C=C/C)OC(=O)Nc1ccc(C2=CN(C(=O)OC(C)(C)C)CCC2)cc1
InChIInChI=1S/C24H30N2O4/c1-6-8-11-21(7-2)29-22(27)25-20-14-12-18(13-15-20)19-10-9-16-26(17-19)23(28)30-24(3,4)5/h6-8,11-15,17H,2,9-10,16H2,1,3-5H3,(H,25,27)/b8-6-,21-11+
InChIKeyNNFJFOLKXGRWAX-DDXVOHCGSA-N
XLogP6.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 154779324
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 90103303
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 171504615
tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 166390345
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
(4-methylphenyl)carbamoyl piperidine-1-carboxylate
CID 141438736
tert-butyl N-[4-(prop-2-enylamino)phenyl]carbamate
CID 112980140
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 178084001) is tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate is C=C/C(=C\C=C/C)OC(=O)Nc1ccc(C2=CN(C(=O)OC(C)(C)C)CCC2)cc1.
What is the InChIKey of tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NNFJFOLKXGRWAX-DDXVOHCGSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-6-8-11-21(7-2)29-22(27)25-20-14-12-18(13-15-20)19-10-9-16-26(17-19)23(28)30-24(3,4)5/h6-8,11-15,17H,2,9-10,16H2,1,3-5H3,(H,25,27)/b8-6-,21-11+.
What are the key properties of tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 178084001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).