4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole

C42H53N — CID 88530098

IUPAC4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole
SMILESC1=CCC(C2CC=CCC2)C(C2=C3CCC=CC3=C(C3=CCC([C@@H]4CCC(C5C=NCC5)C5=C4CCCC5)CC3)CC2)=C1
InChIInChI=1S/C42H53N/c1-2-10-29(11-3-1)33-12-4-5-13-37(33)42-25-24-35(39-15-8-9-17-41(39)42)31-20-18-30(19-21-31)34-22-23-36(32-26-27-43-28-32)40-16-7-6-14-38(34)40/h1-2,4-5,8,13,15,20,28-30,32-34,36H,3,6-7,9-12,14,16-19,21-27H2/t29?,30?,32?,33?,34-,36?/m0/s1
InChIKeyCZOPFRBXVVVYGC-FSCYUSIQSA-N
MW571.89 g/mol
LogP11.30
Rot. Bonds5

About 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole

4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 88530098) has the molecular formula C42H53N and a molecular weight of 571.89 g/mol. Its IUPAC name is 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole
PubChem CID88530098
Molecular FormulaC42H53N
Molecular Weight571.89 g/mol
Exact Mass571.42
IUPAC Name4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole
SMILESC1=CCC(C2CC=CCC2)C(C2=C3CCC=CC3=C(C3=CCC([C@@H]4CCC(C5C=NCC5)C5=C4CCCC5)CC3)CC2)=C1
InChIInChI=1S/C42H53N/c1-2-10-29(11-3-1)33-12-4-5-13-37(33)42-25-24-35(39-15-8-9-17-41(39)42)31-20-18-30(19-21-31)34-22-23-36(32-26-27-43-28-32)40-16-7-6-14-38(34)40/h1-2,4-5,8,13,15,20,28-30,32-34,36H,3,6-7,9-12,14,16-19,21-27H2/t29?,30?,32?,33?,34-,36?/m0/s1
InChIKeyCZOPFRBXVVVYGC-FSCYUSIQSA-N
XLogP11.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole (CID 88530098) is 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole is C1=CCC(C2CC=CCC2)C(C2=C3CCC=CC3=C(C3=CCC([C@@H]4CCC(C5C=NCC5)C5=C4CCCC5)CC3)CC2)=C1.
What is the InChIKey of 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is CZOPFRBXVVVYGC-FSCYUSIQSA-N. The full InChI is InChI=1S/C42H53N/c1-2-10-29(11-3-1)33-12-4-5-13-37(33)42-25-24-35(39-15-8-9-17-41(39)42)31-20-18-30(19-21-31)34-22-23-36(32-26-27-43-28-32)40-16-7-6-14-38(34)40/h1-2,4-5,8,13,15,20,28-30,32-34,36H,3,6-7,9-12,14,16-19,21-27H2/t29?,30?,32?,33?,34-,36?/m0/s1.
What are the key properties of 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole?
4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 571.89 g/mol, XLogP of 11.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[4-[4-(6-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-2,3,5,6-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 88530098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).