(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one

C24H26N2O — CID 6975723

IUPAC(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
SMILESCC1(C)C2=C[C@]3(C)N(CC(=O)N2c2ccccc21)c1ccccc1C3(C)C
InChIInChI=1S/C24H26N2O/c1-22(2)16-10-6-9-13-19(16)26-20(22)14-24(5)23(3,4)17-11-7-8-12-18(17)25(24)15-21(26)27/h6-14H,15H2,1-5H3/t24-/m0/s1
InChIKeyANWQAWSFCDMCDA-DEOSSOPVSA-N
MW358.49 g/mol
LogP4.76
Rot. Bonds

About (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one

(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one (PubChem CID 6975723) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one.

Molecular Properties

Compound Name(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
PubChem CID6975723
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
SMILESCC1(C)C2=C[C@]3(C)N(CC(=O)N2c2ccccc21)c1ccccc1C3(C)C
InChIInChI=1S/C24H26N2O/c1-22(2)16-10-6-9-13-19(16)26-20(22)14-24(5)23(3,4)17-11-7-8-12-18(17)25(24)15-21(26)27/h6-14H,15H2,1-5H3/t24-/m0/s1
InChIKeyANWQAWSFCDMCDA-DEOSSOPVSA-N
XLogP4.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one with MolForge

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Related Compounds

1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one
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Frequently Asked Questions

What is the IUPAC name of (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one?
The IUPAC name of (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one (CID 6975723) is (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one.
What is the SMILES notation for (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one?
The canonical SMILES for (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one is CC1(C)C2=C[C@]3(C)N(CC(=O)N2c2ccccc21)c1ccccc1C3(C)C.
What is the InChIKey of (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one?
The InChIKey is ANWQAWSFCDMCDA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O/c1-22(2)16-10-6-9-13-19(16)26-20(22)14-24(5)23(3,4)17-11-7-8-12-18(17)25(24)15-21(26)27/h6-14H,15H2,1-5H3/t24-/m0/s1.
What are the key properties of (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one?
(1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one has a molecular weight of 358.49 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1,4,4,21,21-pentamethyl-11,14-diazapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-2,5,7,9,15,17,19-heptaen-12-one is sourced from PubChem (CID 6975723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).