methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate

C30H29ClF3N9O5 — CID 67357069

IUPACmethyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)/C=C/C=C\C(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]1NCC2N1
InChIInChI=1S/C30H29ClF3N9O5/c1-47-27(45)29(30(32,33)34)12-4-3-5-21(38-25(44)11-6-17-13-18(31)7-10-24(17)43-16-36-41-42-43)26-35-15-23(39-26)20-9-8-19(14-22(20)40-29)37-28(46)48-2/h3-14,16,21,23,26,35,39-40H,15H2,1-2H3,(H,37,46)(H,38,44)/b5-3-,11-6+,12-4+/t21?,23?,26-,29?/m0/s1
InChIKeyIIVAANABPBIHOT-ARGVMQSWSA-N
MW688.07 g/mol
LogP3.26
Rot. Bonds6

About methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate

methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate (PubChem CID 67357069) has the molecular formula C30H29ClF3N9O5 and a molecular weight of 688.07 g/mol. Its IUPAC name is methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate
PubChem CID67357069
Molecular FormulaC30H29ClF3N9O5
Molecular Weight688.07 g/mol
Exact Mass687.19
IUPAC Namemethyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)/C=C/C=C\C(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]1NCC2N1
InChIInChI=1S/C30H29ClF3N9O5/c1-47-27(45)29(30(32,33)34)12-4-3-5-21(38-25(44)11-6-17-13-18(31)7-10-24(17)43-16-36-41-42-43)26-35-15-23(39-26)20-9-8-19(14-22(20)40-29)37-28(46)48-2/h3-14,16,21,23,26,35,39-40H,15H2,1-2H3,(H,37,46)(H,38,44)/b5-3-,11-6+,12-4+/t21?,23?,26-,29?/m0/s1
InChIKeyIIVAANABPBIHOT-ARGVMQSWSA-N
XLogP3.26
TPSA173.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.07
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate?
The IUPAC name of methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate (CID 67357069) is methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate.
What is the SMILES notation for methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate?
The canonical SMILES for methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate is COC(=O)Nc1ccc2c(c1)NC(C(=O)OC)(C(F)(F)F)/C=C/C=C\C(NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)[C@H]1NCC2N1.
What is the InChIKey of methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate?
The InChIKey is IIVAANABPBIHOT-ARGVMQSWSA-N. The full InChI is InChI=1S/C30H29ClF3N9O5/c1-47-27(45)29(30(32,33)34)12-4-3-5-21(38-25(44)11-6-17-13-18(31)7-10-24(17)43-16-36-41-42-43)26-35-15-23(39-26)20-9-8-19(14-22(20)40-29)37-28(46)48-2/h3-14,16,21,23,26,35,39-40H,15H2,1-2H3,(H,37,46)(H,38,44)/b5-3-,11-6+,12-4+/t21?,23?,26-,29?/m0/s1.
What are the key properties of methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate?
methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate has a molecular weight of 688.07 g/mol, XLogP of 3.26, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10E,12Z,15S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-2(7),3,5,10,12-pentaene-9-carboxylate is sourced from PubChem (CID 67357069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).