3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine

C50H66N2 — CID 67951540

IUPAC3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine
SMILESC1=CC2C(C3=CCN=C3)CCC(C3CCC(C4CCC(C5CC6CCC=CC6C6CCCCC56)C=C4NC4C=CCCC4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C50H66N2/c1-2-13-36(14-3-1)52-50-31-34(49-30-33-12-4-5-15-37(33)39-16-7-11-21-44(39)49)22-23-48(50)47-27-26-46(42-19-9-10-20-43(42)47)45-25-24-38(35-28-29-51-32-35)40-17-6-8-18-41(40)45/h2,5-6,8-10,13,15,17-20,28,31-34,36-49,52H,1,3-4,7,11-12,14,16,21-27,29-30H2
InChIKeyOYXTUEJQJRSRRZ-UHFFFAOYSA-N
MW695.09 g/mol
LogP11.78
Rot. Bonds6

About 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine

3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine (PubChem CID 67951540) has the molecular formula C50H66N2 and a molecular weight of 695.09 g/mol. Its IUPAC name is 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine.

Molecular Properties

Compound Name3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine
PubChem CID67951540
Molecular FormulaC50H66N2
Molecular Weight695.09 g/mol
Exact Mass694.52
IUPAC Name3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine
SMILESC1=CC2C(C3=CCN=C3)CCC(C3CCC(C4CCC(C5CC6CCC=CC6C6CCCCC56)C=C4NC4C=CCCC4)C4C=CC=CC43)C2C=C1
InChIInChI=1S/C50H66N2/c1-2-13-36(14-3-1)52-50-31-34(49-30-33-12-4-5-15-37(33)39-16-7-11-21-44(39)49)22-23-48(50)47-27-26-46(42-19-9-10-20-43(42)47)45-25-24-38(35-28-29-51-32-35)40-17-6-8-18-41(40)45/h2,5-6,8-10,13,15,17-20,28,31-34,36-49,52H,1,3-4,7,11-12,14,16,21-27,29-30H2
InChIKeyOYXTUEJQJRSRRZ-UHFFFAOYSA-N
XLogP11.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.09
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine?
The IUPAC name of 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine (CID 67951540) is 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine.
What is the SMILES notation for 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine?
The canonical SMILES for 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine is C1=CC2C(C3=CCN=C3)CCC(C3CCC(C4CCC(C5CC6CCC=CC6C6CCCCC56)C=C4NC4C=CCCC4)C4C=CC=CC43)C2C=C1.
What is the InChIKey of 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine?
The InChIKey is OYXTUEJQJRSRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N2/c1-2-13-36(14-3-1)52-50-31-34(49-30-33-12-4-5-15-37(33)39-16-7-11-21-44(39)49)22-23-48(50)47-27-26-46(42-19-9-10-20-43(42)47)45-25-24-38(35-28-29-51-32-35)40-17-6-8-18-41(40)45/h2,5-6,8-10,13,15,17-20,28,31-34,36-49,52H,1,3-4,7,11-12,14,16,21-27,29-30H2.
What are the key properties of 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine?
3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine has a molecular weight of 695.09 g/mol, XLogP of 11.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)-N-cyclohex-2-en-1-yl-6-[4-[4-(2H-pyrrol-4-yl)-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]-1,2,3,4,4a,8a-hexahydronaphthalen-1-yl]cyclohexen-1-amine is sourced from PubChem (CID 67951540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).