12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine

C22H32N2 — CID 138615286

IUPAC12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine
SMILESCCC(C)C1C=CC=C2C3CC(C)=CC(C)=C3N3CC(C)NC3C21
InChIInChI=1S/C22H32N2/c1-6-14(3)17-8-7-9-18-19-11-13(2)10-15(4)21(19)24-12-16(5)23-22(24)20(17)18/h7-10,14,16-17,19-20,22-23H,6,11-12H2,1-5H3
InChIKeyPSCKTOLQHYOIII-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.63
Rot. Bonds2

About 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine

12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine (PubChem CID 138615286) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine.

Molecular Properties

Compound Name12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine
PubChem CID138615286
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine
SMILESCCC(C)C1C=CC=C2C3CC(C)=CC(C)=C3N3CC(C)NC3C21
InChIInChI=1S/C22H32N2/c1-6-14(3)17-8-7-9-18-19-11-13(2)10-15(4)21(19)24-12-16(5)23-22(24)20(17)18/h7-10,14,16-17,19-20,22-23H,6,11-12H2,1-5H3
InChIKeyPSCKTOLQHYOIII-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 118448242
6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 139453699
3-Cyclohex-2-en-1-yl-7-[2-(4-fluoro-3-methylcyclohex-3-en-1-yl)-1,2-dihydropyridin-3-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridine
CID 167216968
1-(7a,11,12,12-tetramethyl-6,7,10,11,12a,12c-hexahydro-4aH-indeno[1,2-c]carbazol-5-yl)-N-methylmethanamine
CID 71235167
7-cyclohexyl-2-[(4E)-5-methyl-4-[2-[12-(3-methyl-4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-5-yl]propylidene]cyclohex-2-en-1-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 71260725
7-Cyclohexyl-2-[5-methyl-4-[2-[12-(3-methyl-4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,9,10,11,12,12a-tetradecahydrobenzo[10]annulen-5-yl]propylidene]cyclohex-2-en-1-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 78056003
9-cyclohexa-1,3-dien-1-yl-3-[(5E)-1-[4-[2-cyclohexa-1,5-dien-1-yl-6-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-1,3-diazinan-4-yl]-2-methylidenecyclohex-3-en-1-yl]-4-cyclohex-2-en-1-yl-6-methyl-3,4,6a,7,8,10a-hexahydro-2H-1-benzazocin-8-yl]-1,2,3,4b,5,6,8a,9a-octahydrocarbazole
CID 89603798
13-[4-[4-[3-(Cyclohexen-1-yl)-1,2,3a,7a-tetrahydrobenzimidazol-2-yl]cyclohex-3-en-1-yl]cyclohexa-1,3-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-4(9),5,10,12,15,17(22),20-heptaene
CID 89606598
13-[4-[4-[3-(Cyclohexen-1-yl)-1,2,3a,7a-tetrahydrobenzimidazol-2-yl]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-4(9),5,10,12,15,17(22),20-heptaene
CID 89610171
2-[4-[10-(1,8a-Dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-3-cyclohex-3-en-1-yl-1,2,3a,7a-tetrahydrobenzimidazole
CID 89616713
5-(3-Cyclohexa-1,5-dien-1-yl-5-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-3,8-di(cyclohex-3-en-1-yl)-1,2,4a,5a,6,7,8,9,10,11a-decahydrobenzimidazolo[1,2-a]benzimidazole
CID 89935082

Frequently Asked Questions

What is the IUPAC name of 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine?
The IUPAC name of 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine (CID 138615286) is 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine.
What is the SMILES notation for 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine?
The canonical SMILES for 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine is CCC(C)C1C=CC=C2C3CC(C)=CC(C)=C3N3CC(C)NC3C21.
What is the InChIKey of 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine?
The InChIKey is PSCKTOLQHYOIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-6-14(3)17-8-7-9-18-19-11-13(2)10-15(4)21(19)24-12-16(5)23-22(24)20(17)18/h7-10,14,16-17,19-20,22-23H,6,11-12H2,1-5H3.
What are the key properties of 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine?
12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine has a molecular weight of 324.51 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butan-2-yl-2,5,7-trimethyl-1,2,3,8,8a,12,12a,12b-octahydroimidazo[1,2-f]phenanthridine is sourced from PubChem (CID 138615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).