(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene

C35H34N4 — CID 129163206

IUPAC(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene
SMILESCC1/C=C\C(C2NC3CC=CC=C3N=C2c2ccccc2)=C/CN2C(=N[C@]3(C)C=CC=CC23)c2ccccc21
InChIInChI=1S/C35H34N4/c1-24-19-20-26(33-32(25-12-4-3-5-13-25)36-29-16-8-9-17-30(29)37-33)21-23-39-31-18-10-11-22-35(31,2)38-34(39)28-15-7-6-14-27(24)28/h3-16,18-22,24,30-31,33,37H,17,23H2,1-2H3/b20-19-,26-21+/t24?,30?,31?,33?,35-/m1/s1
InChIKeyHLIUSXPCWDSZAY-IZHACWDUSA-N
MW510.69 g/mol
LogP6.28
Rot. Bonds2

About (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene

(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene (PubChem CID 129163206) has the molecular formula C35H34N4 and a molecular weight of 510.69 g/mol. Its IUPAC name is (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene.

Molecular Properties

Compound Name(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene
PubChem CID129163206
Molecular FormulaC35H34N4
Molecular Weight510.69 g/mol
Exact Mass510.28
IUPAC Name(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene
SMILESCC1/C=C\C(C2NC3CC=CC=C3N=C2c2ccccc2)=C/CN2C(=N[C@]3(C)C=CC=CC23)c2ccccc21
InChIInChI=1S/C35H34N4/c1-24-19-20-26(33-32(25-12-4-3-5-13-25)36-29-16-8-9-17-30(29)37-33)21-23-39-31-18-10-11-22-35(31,2)38-34(39)28-15-7-6-14-27(24)28/h3-16,18-22,24,30-31,33,37H,17,23H2,1-2H3/b20-19-,26-21+/t24?,30?,31?,33?,35-/m1/s1
InChIKeyHLIUSXPCWDSZAY-IZHACWDUSA-N
XLogP6.28
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.69
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene?
The IUPAC name of (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene (CID 129163206) is (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene.
What is the SMILES notation for (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene?
The canonical SMILES for (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene is CC1/C=C\C(C2NC3CC=CC=C3N=C2c2ccccc2)=C/CN2C(=N[C@]3(C)C=CC=CC23)c2ccccc21.
What is the InChIKey of (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene?
The InChIKey is HLIUSXPCWDSZAY-IZHACWDUSA-N. The full InChI is InChI=1S/C35H34N4/c1-24-19-20-26(33-32(25-12-4-3-5-13-25)36-29-16-8-9-17-30(29)37-33)21-23-39-31-18-10-11-22-35(31,2)38-34(39)28-15-7-6-14-27(24)28/h3-16,18-22,24,30-31,33,37H,17,23H2,1-2H3/b20-19-,26-21+/t24?,30?,31?,33?,35-/m1/s1.
What are the key properties of (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene?
(9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene has a molecular weight of 510.69 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,20R)-8,20-dimethyl-11-(3-phenyl-1,2,8,8a-tetrahydroquinoxalin-2-yl)-14,21-diazatetracyclo[12.7.0.02,7.015,20]henicosa-1(21),2,4,6,9,11,16,18-octaene is sourced from PubChem (CID 129163206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).