3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole

C28H30N2 — CID 137454364

IUPAC3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole
SMILESCc1cc2c(cc1N1[C@@H](C)C3CCC1(C)CC3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C28H30N2/c1-19-17-27-24(18-26(19)30-20(2)21-13-15-28(30,3)16-14-21)23-11-7-8-12-25(23)29(27)22-9-5-4-6-10-22/h4-12,17-18,20-21H,13-16H2,1-3H3/t20-,21?,28?/m0/s1
InChIKeyVFENPHVYEAFMAV-ODXIDCHCSA-N
MW394.56 g/mol
LogP7.25
Rot. Bonds2

About 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole

3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole (PubChem CID 137454364) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole.

Molecular Properties

Compound Name3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole
PubChem CID137454364
Molecular FormulaC28H30N2
Molecular Weight394.56 g/mol
Exact Mass394.24
IUPAC Name3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole
SMILESCc1cc2c(cc1N1[C@@H](C)C3CCC1(C)CC3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C28H30N2/c1-19-17-27-24(18-26(19)30-20(2)21-13-15-28(30,3)16-14-21)23-11-7-8-12-25(23)29(27)22-9-5-4-6-10-22/h4-12,17-18,20-21H,13-16H2,1-3H3/t20-,21?,28?/m0/s1
InChIKeyVFENPHVYEAFMAV-ODXIDCHCSA-N
XLogP7.25
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole
CID 137454846
2-methyl-3-[(3S)-1,3,4,7,7-pentamethyl-2-azabicyclo[2.2.1]heptan-2-yl]-9-phenylcarbazole
CID 137454404
3-(3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl)-2-methyl-9-phenylcarbazole
CID 162296119
2-methyl-9-phenyl-3-(1,8,10-trimethyl-9-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl)carbazole
CID 162296054
(11S)-11-methyl-10-(2-methyl-9-phenylcarbazol-3-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 137454500
3-[(2S)-2,3-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-1-yl]-2-methyl-9-phenylcarbazole
CID 137454882
2-methyl-3-[(2R)-2-methyl-1-azabicyclo[2.2.1]heptan-3-yl]-9-phenylcarbazole
CID 137454491
5-(cyclodecapentaenyl)-11-(2-methylnaphthalen-1-yl)indolo[3,2-b]carbazole
CID 145024523
16-[2,5-dimethyl-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 163572455
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
2-methyl-9-phenylcarbazole
CID 59552741
14,14,21-trimethyl-10-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146580601

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole?
The IUPAC name of 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole (CID 137454364) is 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole.
What is the SMILES notation for 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole?
The canonical SMILES for 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole is Cc1cc2c(cc1N1[C@@H](C)C3CCC1(C)CC3)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole?
The InChIKey is VFENPHVYEAFMAV-ODXIDCHCSA-N. The full InChI is InChI=1S/C28H30N2/c1-19-17-27-24(18-26(19)30-20(2)21-13-15-28(30,3)16-14-21)23-11-7-8-12-25(23)29(27)22-9-5-4-6-10-22/h4-12,17-18,20-21H,13-16H2,1-3H3/t20-,21?,28?/m0/s1.
What are the key properties of 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole?
3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole has a molecular weight of 394.56 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole is sourced from PubChem (CID 137454364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).