(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide

C27H26ClN9O — CID 118031612

IUPAC(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc3cc[nH]c3cc2-c2cnc1[nH]2
InChIInChI=1S/C27H26ClN9O/c28-19-6-7-25(37-16-32-35-36-37)18(12-19)5-8-26(38)33-21-4-2-1-3-10-29-23-13-17-9-11-30-22(17)14-20(23)24-15-31-27(21)34-24/h5-9,11-16,21,29-30H,1-4,10H2,(H,31,34)(H,33,38)/b8-5+/t21-/m0/s1
InChIKeyCPIYEJNJQDTKLF-FERLCFGISA-N
MW528.02 g/mol
LogP5.04
Rot. Bonds4

About (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide

(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide (PubChem CID 118031612) has the molecular formula C27H26ClN9O and a molecular weight of 528.02 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide
PubChem CID118031612
Molecular FormulaC27H26ClN9O
Molecular Weight528.02 g/mol
Exact Mass527.19
IUPAC Name(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc3cc[nH]c3cc2-c2cnc1[nH]2
InChIInChI=1S/C27H26ClN9O/c28-19-6-7-25(37-16-32-35-36-37)18(12-19)5-8-26(38)33-21-4-2-1-3-10-29-23-13-17-9-11-30-22(17)14-20(23)24-15-31-27(21)34-24/h5-9,11-16,21,29-30H,1-4,10H2,(H,31,34)(H,33,38)/b8-5+/t21-/m0/s1
InChIKeyCPIYEJNJQDTKLF-FERLCFGISA-N
XLogP5.04
TPSA129.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide (CID 118031612) is (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)N[C@H]1CCCCCNc2cc3cc[nH]c3cc2-c2cnc1[nH]2.
What is the InChIKey of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide?
The InChIKey is CPIYEJNJQDTKLF-FERLCFGISA-N. The full InChI is InChI=1S/C27H26ClN9O/c28-19-6-7-25(37-16-32-35-36-37)18(12-19)5-8-26(38)33-21-4-2-1-3-10-29-23-13-17-9-11-30-22(17)14-20(23)24-15-31-27(21)34-24/h5-9,11-16,21,29-30H,1-4,10H2,(H,31,34)(H,33,38)/b8-5+/t21-/m0/s1.
What are the key properties of (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide?
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide has a molecular weight of 528.02 g/mol, XLogP of 5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(17S)-5,11,19,21-tetrazatetracyclo[16.2.1.02,10.04,8]henicosa-1(20),2(10),3,6,8,18-hexaen-17-yl]prop-2-enamide is sourced from PubChem (CID 118031612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).