pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

C37H35ClN8O5 — CID 152870936

About pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (PubChem CID 152870936) has the molecular formula C37H35ClN8O5 and a molecular weight of 707.19 g/mol. Its IUPAC name is pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• PubChem CID: 152870936
• Molecular Formula: C37H35ClN8O5
• Molecular Weight: 707.19 g/mol
• Exact Mass: 706.24
• IUPAC Name: pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• SMILES: COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)OCc1ccccn1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
• InChI: InChI=1S/C37H35ClN8O5/c1-50-36(48)19-24-9-12-29-25-15-17-40-33(21-25)30(43-35(47)14-10-26-20-27(38)11-13-34(26)46-23-41-44-45-46)7-2-3-8-31(42-32(29)18-24)37(49)51-22-28-6-4-5-16-39-28/h4-6,9-18,20-21,23,30-31,42H,2-3,7-8,19,22H2,1H3,(H,43,47)/b14-10+/t30-,31+/m0/s1
• InChIKey: TZJWFNLVWYUBCP-GTOKAMJQSA-N
• XLogP: 5.46
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.19
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
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 pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The IUPAC name of pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (CID 152870936) is pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

What is the SMILES notation for pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The canonical SMILES for pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)OCc1ccccn1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.

What is the InChIKey of pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The InChIKey is TZJWFNLVWYUBCP-GTOKAMJQSA-N. The full InChI is InChI=1S/C37H35ClN8O5/c1-50-36(48)19-24-9-12-29-25-15-17-40-33(21-25)30(43-35(47)14-10-26-20-27(38)11-13-34(26)46-23-41-44-45-46)7-2-3-8-31(42-32(29)18-24)37(49)51-22-28-6-4-5-16-39-28/h4-6,9-18,20-21,23,30-31,42H,2-3,7-8,19,22H2,1H3,(H,43,47)/b14-10+/t30-,31+/m0/s1.

What are the key properties of pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate has a molecular weight of 707.19 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(2-methoxy-2-oxoethyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 152870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).