3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene

C22H18N2 — CID 176682258

IUPAC3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene
SMILESCC1C=Cc2c(c3ccc4cccc5c6ccn(C)c6n2c3c45)C1
InChIInChI=1S/C22H18N2/c1-13-6-9-19-18(12-13)16-8-7-14-4-3-5-15-17-10-11-23(2)22(17)24(19)21(16)20(14)15/h3-11,13H,12H2,1-2H3
InChIKeyPBOCUUHPFDOOIK-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.38
Rot. Bonds

About 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene

3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene (PubChem CID 176682258) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene.

Molecular Properties

Compound Name3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene
PubChem CID176682258
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene
SMILESCC1C=Cc2c(c3ccc4cccc5c6ccn(C)c6n2c3c45)C1
InChIInChI=1S/C22H18N2/c1-13-6-9-19-18(12-13)16-8-7-14-4-3-5-15-17-10-11-23(2)22(17)24(19)21(16)20(14)15/h3-11,13H,12H2,1-2H3
InChIKeyPBOCUUHPFDOOIK-UHFFFAOYSA-N
XLogP5.38
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3,4-dihydrocarbazol-9-amine
CID 174255238
9-fluoranthen-8-yl-5-methyl-24-(4-phenylphenyl)-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3(8),6,11,14(23),15,17,19,21-decaene
CID 153399319
9-(4-iodophenyl)-3-methyl-3,4-dihydrocarbazole
CID 145291042
3-methyl-12-phenyl-4,11-dihydro-3H-indolo[2,3-a]carbazole
CID 177035992
3-methyl-11-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-12-phenyl-3,4-dihydroindolo[2,3-a]carbazole
CID 163844254
2-methyl-1,2-dihydrotriphenylene
CID 145204096
9-[(3S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]-3-methyl-3,4-dihydrocarbazole
CID 146532040
7-bromo-3-methyl-9-phenyl-3,4-dihydrocarbazole
CID 145280447
9-[4-[4-(3,6-dimethyl-3,4,5,6-tetrahydrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 144740109
24-methyl-19,24-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22-dodecaene
CID 140949511
12-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-methyl-5-phenyl-8,9-dihydroindolo[3,2-c]carbazole
CID 167193980
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-methyl-3,4-dihydrocarbazol-9-yl)phenyl]-3-methyl-11-phenyl-3,4-dihydroindolo[2,3-a]carbazole
CID 129209891

Frequently Asked Questions

What is the IUPAC name of 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene?
The IUPAC name of 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene (CID 176682258) is 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene.
What is the SMILES notation for 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene?
The canonical SMILES for 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene is CC1C=Cc2c(c3ccc4cccc5c6ccn(C)c6n2c3c45)C1.
What is the InChIKey of 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene?
The InChIKey is PBOCUUHPFDOOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-13-6-9-19-18(12-13)16-8-7-14-4-3-5-15-17-10-11-23(2)22(17)24(19)21(16)20(14)15/h3-11,13H,12H2,1-2H3.
What are the key properties of 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene?
3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene has a molecular weight of 310.40 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethyl-1,3-diazahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15(20),18-nonaene is sourced from PubChem (CID 176682258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).