methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C34H35ClN10O4S — CID 158286857

About methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 158286857) has the molecular formula C34H35ClN10O4S and a molecular weight of 715.24 g/mol. Its IUPAC name is methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• PubChem CID: 158286857
• Molecular Formula: C34H35ClN10O4S
• Molecular Weight: 715.24 g/mol
• Exact Mass: 714.23
• IUPAC Name: methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CCSCC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(C#N)c-2[nH]1
• InChI: InChI=1S/C34H35ClN10O4S/c1-49-31(47)17-21-6-9-24-27(16-21)38-26(34(48)44-12-14-50-15-13-44)5-3-2-4-25(33-40-28(19-36)32(24)41-33)39-30(46)11-7-22-18-23(35)8-10-29(22)45-20-37-42-43-45/h6-11,16,18,20,25-26,38H,2-5,12-15,17H2,1H3,(H,39,46)(H,40,41)/b11-7+/t25-,26+/m0/s1
• InChIKey: DRLJKQLQDYMTIU-OKRMSHOISA-N
• XLogP: 4.09
• TPSA: 183.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.24
LogP ≤ 5	4.09
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 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The IUPAC name of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 158286857) is methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CCSCC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc(C#N)c-2[nH]1.

What is the InChIKey of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The InChIKey is DRLJKQLQDYMTIU-OKRMSHOISA-N. The full InChI is InChI=1S/C34H35ClN10O4S/c1-49-31(47)17-21-6-9-24-27(16-21)38-26(34(48)44-12-14-50-15-13-44)5-3-2-4-25(33-40-28(19-36)32(24)41-33)39-30(46)11-7-22-18-23(35)8-10-29(22)45-20-37-42-43-45/h6-11,16,18,20,25-26,38H,2-5,12-15,17H2,1H3,(H,39,46)(H,40,41)/b11-7+/t25-,26+/m0/s1.

What are the key properties of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 715.24 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-9-(thiomorpholine-4-carbonyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 158286857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).