ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate

C32H33ClN10O5 — CID 166770368

About ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate

ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate (PubChem CID 166770368) has the molecular formula C32H33ClN10O5 and a molecular weight of 673.13 g/mol. Its IUPAC name is ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate.

Molecular Properties

• Compound Name: ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
• PubChem CID: 166770368
• Molecular Formula: C32H33ClN10O5
• Molecular Weight: 673.13 g/mol
• Exact Mass: 672.23
• IUPAC Name: ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(C#N)c([nH]2)-c2ccc(NC(=O)OC)cc2N1
• InChI: InChI=1S/C32H33ClN10O5/c1-3-48-31(45)24-8-6-4-5-7-23(38-28(44)14-9-19-15-20(33)10-13-27(19)43-18-35-41-42-43)30-39-26(17-34)29(40-30)22-12-11-21(16-25(22)37-24)36-32(46)47-2/h9-16,18,23-24,37H,3-8H2,1-2H3,(H,36,46)(H,38,44)(H,39,40)/b14-9+/t23-,24+/m0/s1
• InChIKey: RFRSECCMZGNNCL-QFTSRTAKSA-N
• XLogP: 4.93
• TPSA: 201.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.13
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?

The IUPAC name of ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate (CID 166770368) is ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate.

What is the SMILES notation for ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?

The canonical SMILES for ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate is CCOC(=O)[C@H]1CCCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(C#N)c([nH]2)-c2ccc(NC(=O)OC)cc2N1.

What is the InChIKey of ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?

The InChIKey is RFRSECCMZGNNCL-QFTSRTAKSA-N. The full InChI is InChI=1S/C32H33ClN10O5/c1-3-48-31(45)24-8-6-4-5-7-23(38-28(44)14-9-19-15-20(33)10-13-27(19)43-18-35-41-42-43)30-39-26(17-34)29(40-30)22-12-11-21(16-25(22)37-24)36-32(46)47-2/h9-16,18,23-24,37H,3-8H2,1-2H3,(H,36,46)(H,38,44)(H,39,40)/b14-9+/t23-,24+/m0/s1.

What are the key properties of ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate?

ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate has a molecular weight of 673.13 g/mol, XLogP of 4.93, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (9R,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-18-cyano-5-(methoxycarbonylamino)-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaene-9-carboxylate is sourced from PubChem (CID 166770368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).