7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene

C22H18N2 — CID 164748474

IUPAC7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
SMILESCc1ccc2nc3c(nc2c1)C(C)(C)c1cccc2cccc-3c12
InChIInChI=1S/C22H18N2/c1-13-10-11-17-18(12-13)24-21-20(23-17)15-8-4-6-14-7-5-9-16(19(14)15)22(21,2)3/h4-12H,1-3H3
InChIKeyTWABXZYYUVYDEM-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.40
Rot. Bonds

About 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene

7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene (PubChem CID 164748474) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
PubChem CID164748474
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
SMILESCc1ccc2nc3c(nc2c1)C(C)(C)c1cccc2cccc-3c12
InChIInChI=1S/C22H18N2/c1-13-10-11-17-18(12-13)24-21-20(23-17)15-8-4-6-14-7-5-9-16(19(14)15)22(21,2)3/h4-12H,1-3H3
InChIKeyTWABXZYYUVYDEM-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 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748888
9,10-dimethylacenaphthyleno[1,2-b]quinoxaline;ethane;9-methylacenaphthyleno[1,2-b]quinoxaline
CID 159278973
(16,16-dimethyl-2-trimethylsilyl-24-oxa-7,14-diazahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1,3,5(23),6,8,10,12,14,17(22),18,20-undecaen-20-yl)-trimethylsilane
CID 164815091
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
7-methylindeno[1,2-b]quinoxalin-11-one
CID 2799070
6-methyl-12-oxa-3-azapentacyclo[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 164749311
9-bromo-7,7-dimethylbenzo[a]phenalene
CID 118532943
trimethyl-(11,16,16-trimethyl-24-oxa-7-azahexacyclo[19.2.1.05,23.06,15.08,13.017,22]tetracosa-1,3,5(23),6(15),7,9,11,13,17(22),18,20-undecaen-20-yl)silane
CID 164814308
2-methylnaphthalene;2,9,9-trimethylfluorene
CID 144639676
2,3-diphenyl-6-(9,9,10,10-tetramethylphenanthren-4-yl)quinoxaline
CID 163477160
(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
CID 140780244
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165

Frequently Asked Questions

What is the IUPAC name of 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene?
The IUPAC name of 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene (CID 164748474) is 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene.
What is the SMILES notation for 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene?
The canonical SMILES for 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene is Cc1ccc2nc3c(nc2c1)C(C)(C)c1cccc2cccc-3c12.
What is the InChIKey of 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene?
The InChIKey is TWABXZYYUVYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-13-10-11-17-18(12-13)24-21-20(23-17)15-8-4-6-14-7-5-9-16(19(14)15)22(21,2)3/h4-12H,1-3H3.
What are the key properties of 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene?
7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(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 7,12,12-trimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene is sourced from PubChem (CID 164748474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).