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

C29H28ClF3N8O3 — CID 158822886

IUPACmethyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)N[C@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C29H28ClF3N8O3/c1-44-27(43)13-17-6-9-20-22(12-17)36-25(29(31,32)33)5-3-2-4-21(28-34-15-23(20)38-28)37-26(42)11-7-18-14-19(30)8-10-24(18)41-16-35-39-40-41/h6-12,14-16,21,25,36H,2-5,13H2,1H3,(H,34,38)(H,37,42)/b11-7+/t21-,25-/m0/s1
InChIKeyIWBZNLAEXHECGY-IIBARZOFSA-N
MW629.04 g/mol
LogP5.21
Rot. Bonds6

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

methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 158822886) has the molecular formula C29H28ClF3N8O3 and a molecular weight of 629.04 g/mol. Its IUPAC name is methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
PubChem CID158822886
Molecular FormulaC29H28ClF3N8O3
Molecular Weight629.04 g/mol
Exact Mass628.19
IUPAC Namemethyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)N[C@H](C(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1
InChIInChI=1S/C29H28ClF3N8O3/c1-44-27(43)13-17-6-9-20-22(12-17)36-25(29(31,32)33)5-3-2-4-21(28-34-15-23(20)38-28)37-26(42)11-7-18-14-19(30)8-10-24(18)41-16-35-39-40-41/h6-12,14-16,21,25,36H,2-5,13H2,1H3,(H,34,38)(H,37,42)/b11-7+/t21-,25-/m0/s1
InChIKeyIWBZNLAEXHECGY-IIBARZOFSA-N
XLogP5.21
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.04
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]acetate
CID 153109109
5-amino-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
CID 123955730
methyl N-[15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 87133082
3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-16,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 123508494
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
methyl N-[(9R,10S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9,10-bis(hydroxymethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 139208065
methyl N-[(15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-methyl-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 66744473
methyl 2-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
CID 158800627
methyl N-[(10R,14S)-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 123667970
methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-10-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 77408287
methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-10-oxa-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate;2,2,2-trifluoroacetic acid
CID 53357102
methyl 2-[(15S)-18-chloro-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8-oxa-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16(19)-pentaen-5-yl]acetate
CID 161098597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 158822886) is methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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(F)(F)F)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1.
What is the InChIKey of methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
The InChIKey is IWBZNLAEXHECGY-IIBARZOFSA-N. The full InChI is InChI=1S/C29H28ClF3N8O3/c1-44-27(43)13-17-6-9-20-22(12-17)36-25(29(31,32)33)5-3-2-4-21(28-34-15-23(20)38-28)37-26(42)11-7-18-14-19(30)8-10-24(18)41-16-35-39-40-41/h6-12,14-16,21,25,36H,2-5,13H2,1H3,(H,34,38)(H,37,42)/b11-7+/t21-,25-/m0/s1.
What are the key properties of methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?
methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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 629.04 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-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 158822886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).