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

C34H37ClN10O4 — CID 139208090

IUPACmethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(piperazine-1-carbonyl)-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)N1CCNCC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C34H37ClN10O4/c1-49-34(48)39-25-8-9-26-22-12-13-37-30(19-22)27(4-2-3-5-28(40-29(26)20-25)33(47)44-16-14-36-15-17-44)41-32(46)11-6-23-18-24(35)7-10-31(23)45-21-38-42-43-45/h6-13,18-21,27-28,36,40H,2-5,14-17H2,1H3,(H,39,48)(H,41,46)/b11-6+/t27-,28+/m0/s1
InChIKeyPRQGGXNWQOCSNG-HNWWMUBLSA-N
MW685.19 g/mol
LogP4.21
Rot. Bonds6

About methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139208090) has the molecular formula C34H37ClN10O4 and a molecular weight of 685.19 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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID139208090
Molecular FormulaC34H37ClN10O4
Molecular Weight685.19 g/mol
Exact Mass684.27
IUPAC Namemethyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(piperazine-1-carbonyl)-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)N1CCNCC1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
InChIInChI=1S/C34H37ClN10O4/c1-49-34(48)39-25-8-9-26-22-12-13-37-30(19-22)27(4-2-3-5-28(40-29(26)20-25)33(47)44-16-14-36-15-17-44)41-32(46)11-6-23-18-24(35)7-10-31(23)45-21-38-42-43-45/h6-13,18-21,27-28,36,40H,2-5,14-17H2,1H3,(H,39,48)(H,41,46)/b11-6+/t27-,28+/m0/s1
InChIKeyPRQGGXNWQOCSNG-HNWWMUBLSA-N
XLogP4.21
TPSA168.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.19
LogP ≤ 54.21
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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139208090) is methyl N-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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)N1CCNCC1)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-(piperazine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is PRQGGXNWQOCSNG-HNWWMUBLSA-N. The full InChI is InChI=1S/C34H37ClN10O4/c1-49-34(48)39-25-8-9-26-22-12-13-37-30(19-22)27(4-2-3-5-28(40-29(26)20-25)33(47)44-16-14-36-15-17-44)41-32(46)11-6-23-18-24(35)7-10-31(23)45-21-38-42-43-45/h6-13,18-21,27-28,36,40H,2-5,14-17H2,1H3,(H,39,48)(H,41,46)/b11-6+/t27-,28+/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-(piperazine-1-carbonyl)-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-(piperazine-1-carbonyl)-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 685.19 g/mol, XLogP of 4.21, 6 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-(piperazine-1-carbonyl)-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 139208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).