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

C47H80N2 — CID 78056003

IUPAC7-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
SMILESCCCC1CCC(C2CCCCCCC(C(C)C=C3C=CC(C4CN5CCC(C6CCCCC6)CC5N4)CC3C)C3CCCCC23)CC1C
InChIInChI=1S/C47H80N2/c1-5-15-36-22-24-40(28-33(36)2)43-19-12-7-6-11-18-42(44-20-13-14-21-45(43)44)35(4)30-38-23-25-41(29-34(38)3)46-32-49-27-26-39(31-47(49)48-46)37-16-9-8-10-17-37/h23,25,30,33-37,39-48H,5-22,24,26-29,31-32H2,1-4H3
InChIKeyALUWXEKCSFIQSQ-UHFFFAOYSA-N
MW673.17 g/mol
LogP12.60
Rot. Bonds7

About 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

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 (PubChem CID 78056003) has the molecular formula C47H80N2 and a molecular weight of 673.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID78056003
Molecular FormulaC47H80N2
Molecular Weight673.17 g/mol
Exact Mass672.63
IUPAC Name7-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
SMILESCCCC1CCC(C2CCCCCCC(C(C)C=C3C=CC(C4CN5CCC(C6CCCCC6)CC5N4)CC3C)C3CCCCC23)CC1C
InChIInChI=1S/C47H80N2/c1-5-15-36-22-24-40(28-33(36)2)43-19-12-7-6-11-18-42(44-20-13-14-21-45(43)44)35(4)30-38-23-25-41(29-34(38)3)46-32-49-27-26-39(31-47(49)48-46)37-16-9-8-10-17-37/h23,25,30,33-37,39-48H,5-22,24,26-29,31-32H2,1-4H3
InChIKeyALUWXEKCSFIQSQ-UHFFFAOYSA-N
XLogP12.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.17
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1CCC(C2CCCCCCC(C(C)C=C3C=CC(C4CN5CCC(C6CCCCC6)CC5N4)CC3C)C3CCCCC23)CC1C.
What is the InChIKey of 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?
The InChIKey is ALUWXEKCSFIQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80N2/c1-5-15-36-22-24-40(28-33(36)2)43-19-12-7-6-11-18-42(44-20-13-14-21-45(43)44)35(4)30-38-23-25-41(29-34(38)3)46-32-49-27-26-39(31-47(49)48-46)37-16-9-8-10-17-37/h23,25,30,33-37,39-48H,5-22,24,26-29,31-32H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 673.17 g/mol, XLogP of 12.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78056003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).