6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine

C52H64N2 — CID 67951351

About 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine

6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 67951351) has the molecular formula C52H64N2 and a molecular weight of 717.10 g/mol. Its IUPAC name is 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine
• PubChem CID: 67951351
• Molecular Formula: C52H64N2
• Molecular Weight: 717.10 g/mol
• Exact Mass: 716.51
• IUPAC Name: 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine
• SMILES: C1=CC2=C(C3CC=C(C4=C5C=CCCC5C(C5CC=C(C6CC=C(C7=CCNC7)C7C=CC=CC76)C=C5NC5CCCCC5)CC4)CC3)CCCC2C=C1
• InChI: InChI=1S/C52H64N2/c1-2-13-40(14-3-1)54-52-33-38(44-27-28-45(39-31-32-53-34-39)48-18-7-6-17-47(44)48)25-26-51(52)50-30-29-43(46-16-8-9-19-49(46)50)37-23-21-36(22-24-37)42-20-10-12-35-11-4-5-15-41(35)42/h4-8,11,15-18,23,25,28,31,33,35-36,40,44,47-51,53-54H,1-3,9-10,12-14,19-22,24,26-27,29-30,32,34H2
• InChIKey: YYOIYRWDYMXFHZ-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.10
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine?

The IUPAC name of 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine (CID 67951351) is 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine.

What is the SMILES notation for 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine?

The canonical SMILES for 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine is C1=CC2=C(C3CC=C(C4=C5C=CCCC5C(C5CC=C(C6CC=C(C7=CCNC7)C7C=CC=CC76)C=C5NC5CCCCC5)CC4)CC3)CCCC2C=C1.

What is the InChIKey of 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine?

The InChIKey is YYOIYRWDYMXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N2/c1-2-13-40(14-3-1)54-52-33-38(44-27-28-45(39-31-32-53-34-39)48-18-7-6-17-47(44)48)25-26-51(52)50-30-29-43(46-16-8-9-19-49(46)50)37-23-21-36(22-24-37)42-20-10-12-35-11-4-5-15-41(35)42/h4-8,11,15-18,23,25,28,31,33,35-36,40,44,47-51,53-54H,1-3,9-10,12-14,19-22,24,26-27,29-30,32,34H2.

What are the key properties of 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine?

6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 717.10 g/mol, XLogP of 12.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2,3,4,4a-tetrahydronaphthalen-1-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-N-cyclohexyl-3-[4-(2,5-dihydro-1H-pyrrol-3-yl)-1,2,4a,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 67951351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).