methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

C36H34N4O5S — CID 176920432

IUPACmethyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2C=C(C)C)-c2sccc2CCO3)c(C(=O)OC)n1
InChIInChI=1S/C36H34N4O5S/c1-5-13-38-35(42)30-7-6-23(32(39-30)36(43)44-4)24-19-31-27(33-21(11-15-45-31)12-16-46-33)18-26(24)34(41)40-29-9-8-28-22(10-14-37-28)25(29)17-20(2)3/h6-10,12,14,16-19,37H,5,11,13,15H2,1-4H3,(H,38,42)(H,40,41)
InChIKeyOHMNJMPUJZHFJK-UHFFFAOYSA-N
MW634.76 g/mol
LogP7.50
Rot. Bonds8

About methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920432) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
PubChem CID176920432
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Namemethyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2C=C(C)C)-c2sccc2CCO3)c(C(=O)OC)n1
InChIInChI=1S/C36H34N4O5S/c1-5-13-38-35(42)30-7-6-23(32(39-30)36(43)44-4)24-19-31-27(33-21(11-15-45-31)12-16-46-33)18-26(24)34(41)40-29-9-8-28-22(10-14-37-28)25(29)17-20(2)3/h6-10,12,14,16-19,37H,5,11,13,15H2,1-4H3,(H,38,42)(H,40,41)
InChIKeyOHMNJMPUJZHFJK-UHFFFAOYSA-N
XLogP7.50
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate with MolForge

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Related Compounds

methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920125
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
CID 176920174
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
methyl 3-[9-[[2,6-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-[ethyl(propyl)amino]pyridine-2-carboxylate
CID 176920672
2-iodosulfanylethyl 8-[3-methanimidoyl-2-methoxycarbonyl-4-(propylamino)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carboxylate
CID 176920108
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (CID 176920432) is methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4[nH]ccc4c2C=C(C)C)-c2sccc2CCO3)c(C(=O)OC)n1.
What is the InChIKey of methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is OHMNJMPUJZHFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-5-13-38-35(42)30-7-6-23(32(39-30)36(43)44-4)24-19-31-27(33-21(11-15-45-31)12-16-46-33)18-26(24)34(41)40-29-9-8-28-22(10-14-37-28)25(29)17-20(2)3/h6-10,12,14,16-19,37H,5,11,13,15H2,1-4H3,(H,38,42)(H,40,41).
What are the key properties of methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 634.76 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).