(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine

C56H43N3 — CID 121343731

IUPAC(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine
SMILESC=C1/C=C(Nc2ccc3ccccc3c2)\C(c2ccccc2)=C/N(c2ccccc2)c2ccc(-c3cccc(-c4ccccc4NC4=CC5C=CC=C[C@H]5C=C4)c3)cc21
InChIInChI=1S/C56H43N3/c1-39-33-55(58-49-31-28-41-16-9-11-20-45(41)36-49)53(42-17-4-2-5-18-42)38-59(50-23-6-3-7-24-50)56-32-29-46(37-52(39)56)43-21-14-22-47(34-43)51-25-12-13-26-54(51)57-48-30-27-40-15-8-10-19-44(40)35-48/h2-38,40,44,57-58H,1H2/b53-38-,55-33+/t40-,44?/m0/s1
InChIKeyHCWNIGAAOSRRJK-BKTULSIUSA-N
MW757.98 g/mol
LogP14.60
Rot. Bonds8

About (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine

(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine (PubChem CID 121343731) has the molecular formula C56H43N3 and a molecular weight of 757.98 g/mol. Its IUPAC name is (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine.

Molecular Properties

Compound Name(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine
PubChem CID121343731
Molecular FormulaC56H43N3
Molecular Weight757.98 g/mol
Exact Mass757.35
IUPAC Name(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine
SMILESC=C1/C=C(Nc2ccc3ccccc3c2)\C(c2ccccc2)=C/N(c2ccccc2)c2ccc(-c3cccc(-c4ccccc4NC4=CC5C=CC=C[C@H]5C=C4)c3)cc21
InChIInChI=1S/C56H43N3/c1-39-33-55(58-49-31-28-41-16-9-11-20-45(41)36-49)53(42-17-4-2-5-18-42)38-59(50-23-6-3-7-24-50)56-32-29-46(37-52(39)56)43-21-14-22-47(34-43)51-25-12-13-26-54(51)57-48-30-27-40-15-8-10-19-44(40)35-48/h2-38,40,44,57-58H,1H2/b53-38-,55-33+/t40-,44?/m0/s1
InChIKeyHCWNIGAAOSRRJK-BKTULSIUSA-N
XLogP14.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.98
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine?
The IUPAC name of (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine (CID 121343731) is (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine.
What is the SMILES notation for (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine?
The canonical SMILES for (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine is C=C1/C=C(Nc2ccc3ccccc3c2)\C(c2ccccc2)=C/N(c2ccccc2)c2ccc(-c3cccc(-c4ccccc4NC4=CC5C=CC=C[C@H]5C=C4)c3)cc21.
What is the InChIKey of (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine?
The InChIKey is HCWNIGAAOSRRJK-BKTULSIUSA-N. The full InChI is InChI=1S/C56H43N3/c1-39-33-55(58-49-31-28-41-16-9-11-20-45(41)36-49)53(42-17-4-2-5-18-42)38-59(50-23-6-3-7-24-50)56-32-29-46(37-52(39)56)43-21-14-22-47(34-43)51-25-12-13-26-54(51)57-48-30-27-40-15-8-10-19-44(40)35-48/h2-38,40,44,57-58H,1H2/b53-38-,55-33+/t40-,44?/m0/s1.
What are the key properties of (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine?
(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine has a molecular weight of 757.98 g/mol, XLogP of 14.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine is sourced from PubChem (CID 121343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).