methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C36H35ClN10O4 — CID 118033220

IUPACmethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C36H35ClN10O4/c1-51-36(50)42-26-11-12-28-23-15-17-39-32(19-23)29(44-34(48)14-9-24-18-25(37)10-13-33(24)47-22-41-45-46-47)7-2-3-8-30(43-31(28)20-26)35(49)40-21-27-6-4-5-16-38-27/h4-6,9-20,22,29-30,43H,2-3,7-8,21H2,1H3,(H,40,49)(H,42,50)(H,44,48)/b14-9+/t29-,30+/m0/s1
InChIKeyGYNNXTVYCNRABJ-GKEBGGKCSA-N
MW707.20 g/mol
LogP5.49
Rot. Bonds8

About methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 118033220) has the molecular formula C36H35ClN10O4 and a molecular weight of 707.20 g/mol. Its IUPAC name is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID118033220
Molecular FormulaC36H35ClN10O4
Molecular Weight707.20 g/mol
Exact Mass706.25
IUPAC Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C36H35ClN10O4/c1-51-36(50)42-26-11-12-28-23-15-17-39-32(19-23)29(44-34(48)14-9-24-18-25(37)10-13-33(24)47-22-41-45-46-47)7-2-3-8-30(43-31(28)20-26)35(49)40-21-27-6-4-5-16-38-27/h4-6,9-20,22,29-30,43H,2-3,7-8,21H2,1H3,(H,40,49)(H,42,50)(H,44,48)/b14-9+/t29-,30+/m0/s1
InChIKeyGYNNXTVYCNRABJ-GKEBGGKCSA-N
XLogP5.49
TPSA177.94 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.20
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 118033220) is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is GYNNXTVYCNRABJ-GKEBGGKCSA-N. The full InChI is InChI=1S/C36H35ClN10O4/c1-51-36(50)42-26-11-12-28-23-15-17-39-32(19-23)29(44-34(48)14-9-24-18-25(37)10-13-33(24)47-22-41-45-46-47)7-2-3-8-30(43-31(28)20-26)35(49)40-21-27-6-4-5-16-38-27/h4-6,9-20,22,29-30,43H,2-3,7-8,21H2,1H3,(H,40,49)(H,42,50)(H,44,48)/b14-9+/t29-,30+/m0/s1.
What are the key properties of methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 707.20 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(pyridin-2-ylmethylcarbamoyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 118033220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).