(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C52H89N3 — CID 168797194

IUPAC(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC1(C)C2CC(C3CCC(C4CCC([C@H]5CC(C6CCCCC6)N[C@@H](C6CC[C@H]7CCCCC7N6)N5)CC4)CC3)CC[C@H]2[C@H]2CC[C@@H](C3CCCCC3)C[C@H]21
InChIInChI=1S/C52H89N3/c1-52(2)45-31-41(34-11-5-3-6-12-34)25-28-43(45)44-29-26-42(32-46(44)52)37-19-17-35(18-20-37)36-21-23-40(24-22-36)50-33-49(38-13-7-4-8-14-38)54-51(55-50)48-30-27-39-15-9-10-16-47(39)53-48/h34-51,53-55H,3-33H2,1-2H3/t35?,36?,37?,39-,40?,41-,42?,43-,44+,45-,46?,47?,48?,49?,50-,51-/m1/s1
InChIKeyFIGQBDSWUIWHSR-QYSSCKLPSA-N
MW756.30 g/mol
LogP12.82
Rot. Bonds6

About (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 168797194) has the molecular formula C52H89N3 and a molecular weight of 756.30 g/mol. Its IUPAC name is (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID168797194
Molecular FormulaC52H89N3
Molecular Weight756.30 g/mol
Exact Mass755.71
IUPAC Name(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESCC1(C)C2CC(C3CCC(C4CCC([C@H]5CC(C6CCCCC6)N[C@@H](C6CC[C@H]7CCCCC7N6)N5)CC4)CC3)CC[C@H]2[C@H]2CC[C@@H](C3CCCCC3)C[C@H]21
InChIInChI=1S/C52H89N3/c1-52(2)45-31-41(34-11-5-3-6-12-34)25-28-43(45)44-29-26-42(32-46(44)52)37-19-17-35(18-20-37)36-21-23-40(24-22-36)50-33-49(38-13-7-4-8-14-38)54-51(55-50)48-30-27-39-15-9-10-16-47(39)53-48/h34-51,53-55H,3-33H2,1-2H3/t35?,36?,37?,39-,40?,41-,42?,43-,44+,45-,46?,47?,48?,49?,50-,51-/m1/s1
InChIKeyFIGQBDSWUIWHSR-QYSSCKLPSA-N
XLogP12.82
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.30
LogP ≤ 512.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline with MolForge

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Related Compounds

2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 5242210
10-[4-[6-[4-(9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroacridin-10-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazol-3-yl]cyclohexyl]-9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroacridine
CID 140807171
CID 173480325
CID 173480325
13,13-dimethyl-9-azapentacyclo[10.7.0.03,10.04,8.014,19]nonadecane
CID 155365365
11,12-bis[4-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11a,11b,12a-octadecahydroindolo[2,3-a]carbazole
CID 140888636
2-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 82413509
2-[3,5-bis(9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl)cyclohexyl]-9-ethyl-9-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
CID 144582460
(4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 15555472
(8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 58883048
2-(4-cyclohexylcyclohexyl)piperidine
CID 83404287
2,7-bis(2-cyclohexylethenyl)-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene
CID 140510770
(3S)-3-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 163642160

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 168797194) is (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is CC1(C)C2CC(C3CCC(C4CCC([C@H]5CC(C6CCCCC6)N[C@@H](C6CC[C@H]7CCCCC7N6)N5)CC4)CC3)CC[C@H]2[C@H]2CC[C@@H](C3CCCCC3)C[C@H]21.
What is the InChIKey of (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is FIGQBDSWUIWHSR-QYSSCKLPSA-N. The full InChI is InChI=1S/C52H89N3/c1-52(2)45-31-41(34-11-5-3-6-12-34)25-28-43(45)44-29-26-42(32-46(44)52)37-19-17-35(18-20-37)36-21-23-40(24-22-36)50-33-49(38-13-7-4-8-14-38)54-51(55-50)48-30-27-39-15-9-10-16-47(39)53-48/h34-51,53-55H,3-33H2,1-2H3/t35?,36?,37?,39-,40?,41-,42?,43-,44+,45-,46?,47?,48?,49?,50-,51-/m1/s1.
What are the key properties of (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 756.30 g/mol, XLogP of 12.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-[(2R,4R)-4-[4-[4-[(4aS,4bR,7R,8aR)-7-cyclohexyl-9,9-dimethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-yl]cyclohexyl]cyclohexyl]-6-cyclohexyl-1,3-diazinan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 168797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).