3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole

C27H29N3 — CID 137454846

IUPAC3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole
SMILESCc1cc2c(cc1N1[C@@H](C)N3CCC1(C)CC3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C27H29N3/c1-19-17-26-23(18-25(19)30-20(2)28-15-13-27(30,3)14-16-28)22-11-7-8-12-24(22)29(26)21-9-5-4-6-10-21/h4-12,17-18,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyQBMKPZOPIFCZDM-FQEVSTJZSA-N
MW395.55 g/mol
LogP6.11
Rot. Bonds2

About 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole

3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole (PubChem CID 137454846) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole.

Molecular Properties

Compound Name3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole
PubChem CID137454846
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC Name3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole
SMILESCc1cc2c(cc1N1[C@@H](C)N3CCC1(C)CC3)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C27H29N3/c1-19-17-26-23(18-25(19)30-20(2)28-15-13-27(30,3)14-16-28)22-11-7-8-12-24(22)29(26)21-9-5-4-6-10-21/h4-12,17-18,20H,13-16H2,1-3H3/t20-/m0/s1
InChIKeyQBMKPZOPIFCZDM-FQEVSTJZSA-N
XLogP6.11
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole with MolForge

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Related Compounds

3-[(3S)-1,3-dimethyl-2-azabicyclo[2.2.2]octan-2-yl]-2-methyl-9-phenylcarbazole
CID 137454364
2-methyl-3-[(3S)-1,3,4,7,7-pentamethyl-2-azabicyclo[2.2.1]heptan-2-yl]-9-phenylcarbazole
CID 137454404
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
3-(3,4-dimethyl-2-azabicyclo[2.2.1]heptan-2-yl)-2-methyl-9-phenylcarbazole
CID 162296119
3-[(2S)-2,3-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-1-yl]-2-methyl-9-phenylcarbazole
CID 137454882
(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
2-bromo-3-carbazol-9-yl-9-phenylcarbazole
CID 134598351
2-methyl-3-[(2R)-2-methyl-1-azabicyclo[2.2.1]heptan-3-yl]-9-phenylcarbazole
CID 137454491
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
2-methyl-7-(4-methylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 71140488

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole?
The IUPAC name of 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole (CID 137454846) is 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole.
What is the SMILES notation for 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole?
The canonical SMILES for 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole is Cc1cc2c(cc1N1[C@@H](C)N3CCC1(C)CC3)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole?
The InChIKey is QBMKPZOPIFCZDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29N3/c1-19-17-26-23(18-25(19)30-20(2)28-15-13-27(30,3)14-16-28)22-11-7-8-12-24(22)29(26)21-9-5-4-6-10-21/h4-12,17-18,20H,13-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole?
3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole has a molecular weight of 395.55 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2,4-dimethyl-1,3-diazabicyclo[2.2.2]octan-3-yl]-2-methyl-9-phenylcarbazole is sourced from PubChem (CID 137454846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).