(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

C42H40N4O — CID 170935165

IUPAC(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESCc1cc(C2=N[C@]3(C)CCCCC[C@]3(C)O2)cc(-n2c3ccc(C)cc3c3ccc(-n4c5ccc(C)cc5c5cccnc54)cc32)c1
InChIInChI=1S/C42H40N4O/c1-26-11-15-36-34(22-26)32-14-13-30(46-37-16-12-27(2)23-35(37)33-10-9-19-43-39(33)46)25-38(32)45(36)31-21-28(3)20-29(24-31)40-44-41(4)17-7-6-8-18-42(41,5)47-40/h9-16,19-25H,6-8,17-18H2,1-5H3/t41-,42+/m1/s1
InChIKeyODYSGGQOULXZBP-HLFYWILQSA-N
MW616.81 g/mol
LogP10.46
Rot. Bonds3

About (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (PubChem CID 170935165) has the molecular formula C42H40N4O and a molecular weight of 616.81 g/mol. Its IUPAC name is (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
PubChem CID170935165
Molecular FormulaC42H40N4O
Molecular Weight616.81 g/mol
Exact Mass616.32
IUPAC Name(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESCc1cc(C2=N[C@]3(C)CCCCC[C@]3(C)O2)cc(-n2c3ccc(C)cc3c3ccc(-n4c5ccc(C)cc5c5cccnc54)cc32)c1
InChIInChI=1S/C42H40N4O/c1-26-11-15-36-34(22-26)32-14-13-30(46-37-16-12-27(2)23-35(37)33-10-9-19-43-39(33)46)25-38(32)45(36)31-21-28(3)20-29(24-31)40-44-41(4)17-7-6-8-18-42(41,5)47-40/h9-16,19-25H,6-8,17-18H2,1-5H3/t41-,42+/m1/s1
InChIKeyODYSGGQOULXZBP-HLFYWILQSA-N
XLogP10.46
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
CID 170934543
7-methyl-9-phenylpyrido[2,3-b]indole
CID 140770345
6-tert-butyl-9-[9-[3-[(4R)-4-tert-butyl-1-cyclohexyl-4,5-dihydroimidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]pyrido[2,3-b]indole
CID 170935838
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-6,7,8b-trimethyl-4H-indeno[1,2-d][1,3]oxazole
CID 170934589
9-[9-[3-[(3aS,8bR)-3a,5,6,8b-tetramethyl-3-(2,3,5,6-tetramethylphenyl)-4H-indeno[1,2-d]imidazol-2-yl]-5-propan-2-ylphenyl]-6-methylcarbazol-2-yl]-6-tert-butylpyrido[2,3-b]indole
CID 170935744
9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole;9-(4-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole;9-(4-phenylphenyl)-6-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole
CID 159710225
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylpyrido[2,3-b]indole
CID 168845228
(3aS,8bR)-2-[3-[3-(6-tert-butylpyrido[2,3-b]indol-9-yl)-5-methylphenoxy]-5-propan-2-ylphenyl]-4,4-dideuterio-3a,5,6,8b-tetramethylindeno[1,2-d][1,3]oxazole
CID 170935278
2,6-bis(3-methylcarbazol-9-yl)-4-(3-pyrido[2,3-b]indol-9-ylphenyl)benzonitrile
CID 139507231
16-(2-pyrido[2,3-b]indol-9-ylcarbazol-9-yl)-1,3-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 140680827
9-(3-phenylphenyl)-7-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole;9-(4-phenylphenyl)-7-[9-(3-phenylphenyl)carbazol-2-yl]pyrido[2,3-b]indole
CID 157472060
6-pyrido[2,3-b]indol-9-yl-9-tetraphenylen-2-ylpyrido[2,3-b]indole
CID 137095996

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The IUPAC name of (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (CID 170935165) is (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is Cc1cc(C2=N[C@]3(C)CCCCC[C@]3(C)O2)cc(-n2c3ccc(C)cc3c3ccc(-n4c5ccc(C)cc5c5cccnc54)cc32)c1.
What is the InChIKey of (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The InChIKey is ODYSGGQOULXZBP-HLFYWILQSA-N. The full InChI is InChI=1S/C42H40N4O/c1-26-11-15-36-34(22-26)32-14-13-30(46-37-16-12-27(2)23-35(37)33-10-9-19-43-39(33)46)25-38(32)45(36)31-21-28(3)20-29(24-31)40-44-41(4)17-7-6-8-18-42(41,5)47-40/h9-16,19-25H,6-8,17-18H2,1-5H3/t41-,42+/m1/s1.
What are the key properties of (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
(3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole has a molecular weight of 616.81 g/mol, XLogP of 10.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-3a,8a-dimethyl-2-[3-methyl-5-[6-methyl-2-(6-methylpyrido[2,3-b]indol-9-yl)carbazol-9-yl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 170935165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).