12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C22H18N2 — CID 164748235

IUPAC12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESCc1cc2c3c(nccc3c1)-c1cc3ccncc3cc1C2(C)C
InChIInChI=1S/C22H18N2/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21/h4-12H,1-3H3
InChIKeyWBLPTLCUEHGDJE-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.40
Rot. Bonds

About 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 164748235) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID164748235
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESCc1cc2c3c(nccc3c1)-c1cc3ccncc3cc1C2(C)C
InChIInChI=1S/C22H18N2/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21/h4-12H,1-3H3
InChIKeyWBLPTLCUEHGDJE-UHFFFAOYSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 164748235) is 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is Cc1cc2c3c(nccc3c1)-c1cc3ccncc3cc1C2(C)C.
What is the InChIKey of 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is WBLPTLCUEHGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-13-8-15-5-7-24-21-17-10-14-4-6-23-12-16(14)11-18(17)22(2,3)19(9-13)20(15)21/h4-12H,1-3H3.
What are the key properties of 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 310.40 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 164748235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).