3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid

C41H42N4O5S — CID 176920673

IUPAC3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCc1cc(CN)cc(C)c1NC(=O)c1cc2c(cc1-c1ccc(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)nc1C(=O)O)OCCc1ccsc1-2
InChIInChI=1S/C41H42N4O5S/c1-21-9-23(18-42)10-22(2)34(21)45-37(46)30-13-31-33(50-7-5-25-6-8-51-36(25)31)14-29(30)28-3-4-32(44-35(28)39(48)49)38(47)43-20-40-15-24-11-26-12-27(17-40)41(26,16-24)19-40/h3-4,6,8-10,13-14,24,26-27H,5,7,11-12,15-20,42H2,1-2H3,(H,43,47)(H,45,46)(H,48,49)
InChIKeyVORWKXKCPCVCNR-UHFFFAOYSA-N
MW702.88 g/mol
LogP7.38
Rot. Bonds8

About 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid

3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid (PubChem CID 176920673) has the molecular formula C41H42N4O5S and a molecular weight of 702.88 g/mol. Its IUPAC name is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid
PubChem CID176920673
Molecular FormulaC41H42N4O5S
Molecular Weight702.88 g/mol
Exact Mass702.29
IUPAC Name3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid
SMILESCc1cc(CN)cc(C)c1NC(=O)c1cc2c(cc1-c1ccc(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)nc1C(=O)O)OCCc1ccsc1-2
InChIInChI=1S/C41H42N4O5S/c1-21-9-23(18-42)10-22(2)34(21)45-37(46)30-13-31-33(50-7-5-25-6-8-51-36(25)31)14-29(30)28-3-4-32(44-35(28)39(48)49)38(47)43-20-40-15-24-11-26-12-27(17-40)41(26,16-24)19-40/h3-4,6,8-10,13-14,24,26-27H,5,7,11-12,15-20,42H2,1-2H3,(H,43,47)(H,45,46)(H,48,49)
InChIKeyVORWKXKCPCVCNR-UHFFFAOYSA-N
XLogP7.38
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

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
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
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
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
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-[[2,6-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
3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 176920668
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
CID 176920216
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
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
2-chloro-5-[3-(dimethylamino)propyl]-N-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethyl)benzamide
CID 20776193

Frequently Asked Questions

What is the IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid (CID 176920673) is 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid is Cc1cc(CN)cc(C)c1NC(=O)c1cc2c(cc1-c1ccc(C(=O)NCC34CC5CC6CC(C3)C6(C5)C4)nc1C(=O)O)OCCc1ccsc1-2.
What is the InChIKey of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid?
The InChIKey is VORWKXKCPCVCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O5S/c1-21-9-23(18-42)10-22(2)34(21)45-37(46)30-13-31-33(50-7-5-25-6-8-51-36(25)31)14-29(30)28-3-4-32(44-35(28)39(48)49)38(47)43-20-40-15-24-11-26-12-27(17-40)41(26,16-24)19-40/h3-4,6,8-10,13-14,24,26-27H,5,7,11-12,15-20,42H2,1-2H3,(H,43,47)(H,45,46)(H,48,49).
What are the key properties of 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid?
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid has a molecular weight of 702.88 g/mol, XLogP of 7.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(1-tetracyclo[5.3.1.03,9.05,9]undecanylmethylcarbamoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 176920673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).