N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine

C50H64N2 — CID 67951683

IUPACN-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine
SMILESC/C(=C\CC(CNC1=C2C=CCCC2CC=C1)C1CC2C=CC=CC2C2=C1CCCC2)C1CCC(C2=CCC(C3=CC=NC3)CC2)=C2CCCCC21
InChIInChI=1S/C50H64N2/c1-34(41-27-28-43(47-18-7-6-16-45(41)47)37-25-23-35(24-26-37)39-29-30-51-32-39)21-22-40(33-52-50-20-10-13-36-11-2-5-15-44(36)50)49-31-38-12-3-4-14-42(38)46-17-8-9-19-48(46)49/h3-5,10,12,14-15,20-21,25,29-30,35-36,38,40-42,45,49,52H,2,6-9,11,13,16-19,22-24,26-28,31-33H2,1H3/b34-21+
InChIKeyPTYLIAGBXQRKHP-KEIPNQJHSA-N
MW693.08 g/mol
LogP12.59
Rot. Bonds9

About N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine

N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine (PubChem CID 67951683) has the molecular formula C50H64N2 and a molecular weight of 693.08 g/mol. Its IUPAC name is N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine
PubChem CID67951683
Molecular FormulaC50H64N2
Molecular Weight693.08 g/mol
Exact Mass692.51
IUPAC NameN-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine
SMILESC/C(=C\CC(CNC1=C2C=CCCC2CC=C1)C1CC2C=CC=CC2C2=C1CCCC2)C1CCC(C2=CCC(C3=CC=NC3)CC2)=C2CCCCC21
InChIInChI=1S/C50H64N2/c1-34(41-27-28-43(47-18-7-6-16-45(41)47)37-25-23-35(24-26-37)39-29-30-51-32-39)21-22-40(33-52-50-20-10-13-36-11-2-5-15-44(36)50)49-31-38-12-3-4-14-42(38)46-17-8-9-19-48(46)49/h3-5,10,12,14-15,20-21,25,29-30,35-36,38,40-42,45,49,52H,2,6-9,11,13,16-19,22-24,26-28,31-33H2,1H3/b34-21+
InChIKeyPTYLIAGBXQRKHP-KEIPNQJHSA-N
XLogP12.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.08
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine (CID 67951683) is N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine is C/C(=C\CC(CNC1=C2C=CCCC2CC=C1)C1CC2C=CC=CC2C2=C1CCCC2)C1CCC(C2=CCC(C3=CC=NC3)CC2)=C2CCCCC21.
What is the InChIKey of N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
The InChIKey is PTYLIAGBXQRKHP-KEIPNQJHSA-N. The full InChI is InChI=1S/C50H64N2/c1-34(41-27-28-43(47-18-7-6-16-45(41)47)37-25-23-35(24-26-37)39-29-30-51-32-39)21-22-40(33-52-50-20-10-13-36-11-2-5-15-44(36)50)49-31-38-12-3-4-14-42(38)46-17-8-9-19-48(46)49/h3-5,10,12,14-15,20-21,25,29-30,35-36,38,40-42,45,49,52H,2,6-9,11,13,16-19,22-24,26-28,31-33H2,1H3/b34-21+.
What are the key properties of N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine?
N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine has a molecular weight of 693.08 g/mol, XLogP of 12.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4a,5,6,7,8,9,10,10a-octahydrophenanthren-9-yl)-5-[4-[4-(2H-pyrrol-3-yl)cyclohexen-1-yl]-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]hex-4-enyl]-4,4a,5,6-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 67951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).