tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C36H37Cl4N5O5 — CID 86761502

IUPACtert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C36H37Cl4N5O5/c1-36(2,3)50-35(47)44-17-16-26(22-10-14-25(15-11-22)48-18-19-49-33-28(38)8-5-9-29(33)39)31(30(44)20-42-43-41)34(46)45(24-12-13-24)21-23-6-4-7-27(37)32(23)40/h4-11,14-15,24,30H,12-13,16-21H2,1-3H3/t30-/m1/s1
InChIKeyALWTVMVHICRVNA-SSEXGKCCSA-N
MW761.53 g/mol
LogP10.02
Rot. Bonds12

About tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 86761502) has the molecular formula C36H37Cl4N5O5 and a molecular weight of 761.53 g/mol. Its IUPAC name is tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID86761502
Molecular FormulaC36H37Cl4N5O5
Molecular Weight761.53 g/mol
Exact Mass759.15
IUPAC Nametert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C36H37Cl4N5O5/c1-36(2,3)50-35(47)44-17-16-26(22-10-14-25(15-11-22)48-18-19-49-33-28(38)8-5-9-29(33)39)31(30(44)20-42-43-41)34(46)45(24-12-13-24)21-23-6-4-7-27(37)32(23)40/h4-11,14-15,24,30H,12-13,16-21H2,1-3H3/t30-/m1/s1
InChIKeyALWTVMVHICRVNA-SSEXGKCCSA-N
XLogP10.02
TPSA117.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.53
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 66590283
6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-7-[4-(3-methoxypropoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 69148878
N-cyclopropyl-4-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 10393895
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(4-hydroxyphenyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177500
tert-butyl 4-[3-(6-chloro-3-pyridinyl)phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177428
3-acetyl-N-cyclopropyl-7-[4-[2-(2,3-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 69303344
tert-butyl 5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[3-(pyridin-4-ylmethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177603
4-nitrooxybutyl 4-[4-[2-(4-chloro-2-methoxyphenoxy)ethoxy]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59391915
(1R,5S)-3-acetyl-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 24864107
N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-6-(methoxymethoxymethyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 66589838
(6aR)-N-cyclopropyl-5-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-4-carboxamide
CID 69409248
(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 68570577

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 86761502) is tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCCOc3c(Cl)cccc3Cl)cc2)=C(C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)[C@H]1CN=[N+]=[N-].
What is the InChIKey of tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ALWTVMVHICRVNA-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H37Cl4N5O5/c1-36(2,3)50-35(47)44-17-16-26(22-10-14-25(15-11-22)48-18-19-49-33-28(38)8-5-9-29(33)39)31(30(44)20-42-43-41)34(46)45(24-12-13-24)21-23-6-4-7-27(37)32(23)40/h4-11,14-15,24,30H,12-13,16-21H2,1-3H3/t30-/m1/s1.
What are the key properties of tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 761.53 g/mol, XLogP of 10.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-(azidomethyl)-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-4-[4-[2-(2,6-dichlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 86761502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).