methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

C31H30ClN9O5 — CID 149001206

About methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate

methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (PubChem CID 149001206) has the molecular formula C31H30ClN9O5 and a molecular weight of 644.09 g/mol. Its IUPAC name is methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

Molecular Properties

• Compound Name: methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• PubChem CID: 149001206
• Molecular Formula: C31H30ClN9O5
• Molecular Weight: 644.09 g/mol
• Exact Mass: 643.21
• IUPAC Name: methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate
• SMILES: COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(C#N)c-2[nH]1
• InChI: InChI=1S/C31H30ClN9O5/c1-45-28(43)14-18-7-10-21-24(13-18)35-23(31(44)46-2)6-4-3-5-22(30-37-25(16-33)29(21)38-30)36-27(42)12-8-19-15-20(32)9-11-26(19)41-17-34-39-40-41/h7-13,15,17,22-23,35H,3-6,14H2,1-2H3,(H,36,42)(H,37,38)/b12-8+/t22-,23+/m0/s1
• InChIKey: PZRKQDOIFILTEM-DZEJTZDQSA-N
• XLogP: 3.69
• TPSA: 189.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.09
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
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 methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The IUPAC name of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate (CID 149001206) is methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate.

What is the SMILES notation for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The canonical SMILES for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)OC)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(C#N)c-2[nH]1.

What is the InChIKey of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

The InChIKey is PZRKQDOIFILTEM-DZEJTZDQSA-N. The full InChI is InChI=1S/C31H30ClN9O5/c1-45-28(43)14-18-7-10-21-24(13-18)35-23(31(44)46-2)6-4-3-5-22(30-37-25(16-33)29(21)38-30)36-27(42)12-8-19-15-20(32)9-11-26(19)41-17-34-39-40-41/h7-13,15,17,22-23,35H,3-6,14H2,1-2H3,(H,36,42)(H,37,38)/b12-8+/t22-,23+/m0/s1.

What are the key properties of methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate?

methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate has a molecular weight of 644.09 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-5-(2-methoxy-2-oxoethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylate is sourced from PubChem (CID 149001206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).