(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene

C48H62N2 — CID 67951373

IUPAC(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
SMILESC/C1=C2/C=CC=CC2C(C2=CCC(C3=CCCCC3)C=C2)CN(C2C=CC3CCC=CC3C2)C/C(C2CC=C(C3=CNCC3)CC2)=C\CC1C
InChIInChI=1S/C48H62N2/c1-34-16-17-44(40-20-18-39(19-21-40)43-28-29-49-31-43)32-50(45-27-26-37-12-6-7-13-42(37)30-45)33-48(47-15-9-8-14-46(47)35(34)2)41-24-22-38(23-25-41)36-10-4-3-5-11-36/h7-10,13-15,17-18,22,24-27,31,34,37-38,40,42,45,47-49H,3-6,11-12,16,19-21,23,28-30,32-33H2,1-2H3/b44-17+,46-35+
InChIKeyFZNWMYKLIKNBSW-PNZPJIPQSA-N
MW667.04 g/mol
LogP11.45
Rot. Bonds5

About (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene

(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene (PubChem CID 67951373) has the molecular formula C48H62N2 and a molecular weight of 667.04 g/mol. Its IUPAC name is (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene.

Molecular Properties

Compound Name(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
PubChem CID67951373
Molecular FormulaC48H62N2
Molecular Weight667.04 g/mol
Exact Mass666.49
IUPAC Name(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
SMILESC/C1=C2/C=CC=CC2C(C2=CCC(C3=CCCCC3)C=C2)CN(C2C=CC3CCC=CC3C2)C/C(C2CC=C(C3=CNCC3)CC2)=C\CC1C
InChIInChI=1S/C48H62N2/c1-34-16-17-44(40-20-18-39(19-21-40)43-28-29-49-31-43)32-50(45-27-26-37-12-6-7-13-42(37)30-45)33-48(47-15-9-8-14-46(47)35(34)2)41-24-22-38(23-25-41)36-10-4-3-5-11-36/h7-10,13-15,17-18,22,24-27,31,34,37-38,40,42,45,47-49H,3-6,11-12,16,19-21,23,28-30,32-33H2,1-2H3/b44-17+,46-35+
InChIKeyFZNWMYKLIKNBSW-PNZPJIPQSA-N
XLogP11.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.04
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The IUPAC name of (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene (CID 67951373) is (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene.
What is the SMILES notation for (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The canonical SMILES for (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene is C/C1=C2/C=CC=CC2C(C2=CCC(C3=CCCCC3)C=C2)CN(C2C=CC3CCC=CC3C2)C/C(C2CC=C(C3=CNCC3)CC2)=C\CC1C.
What is the InChIKey of (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
The InChIKey is FZNWMYKLIKNBSW-PNZPJIPQSA-N. The full InChI is InChI=1S/C48H62N2/c1-34-16-17-44(40-20-18-39(19-21-40)43-28-29-49-31-43)32-50(45-27-26-37-12-6-7-13-42(37)30-45)33-48(47-15-9-8-14-46(47)35(34)2)41-24-22-38(23-25-41)36-10-4-3-5-11-36/h7-10,13-15,17-18,22,24-27,31,34,37-38,40,42,45,47-49H,3-6,11-12,16,19-21,23,28-30,32-33H2,1-2H3/b44-17+,46-35+.
What are the key properties of (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene?
(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene has a molecular weight of 667.04 g/mol, XLogP of 11.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene is sourced from PubChem (CID 67951373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).