[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate

C26H34N2O3 — CID 46702666

IUPAC[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIInChI=1S/C26H34N2O3/c1-25-13-11-19(31-24(30)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21(25)12-14-26(2)22(20)9-10-23(29)28-26/h3-7,19-22H,8-15,27H2,1-2H3,(H,28,29)/t19-,20+,21-,22-,25-,26-/m0/s1
InChIKeyGTVDMZZIECGPCD-RACKXPAOSA-N
MW422.57 g/mol
LogP4.63
Rot. Bonds2

About [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate

[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate (PubChem CID 46702666) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate
PubChem CID46702666
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate
SMILESC[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12
InChIInChI=1S/C26H34N2O3/c1-25-13-11-19(31-24(30)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21(25)12-14-26(2)22(20)9-10-23(29)28-26/h3-7,19-22H,8-15,27H2,1-2H3,(H,28,29)/t19-,20+,21-,22-,25-,26-/m0/s1
InChIKeyGTVDMZZIECGPCD-RACKXPAOSA-N
XLogP4.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate?
The IUPAC name of [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate (CID 46702666) is [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate.
What is the SMILES notation for [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate?
The canonical SMILES for [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate is C[C@]12CC[C@H](OC(=O)c3ccc(N)cc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)NC(=O)CC[C@@H]12.
What is the InChIKey of [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate?
The InChIKey is GTVDMZZIECGPCD-RACKXPAOSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-25-13-11-19(31-24(30)16-3-6-18(27)7-4-16)15-17(25)5-8-20-21(25)12-14-26(2)22(20)9-10-23(29)28-26/h3-7,19-22H,8-15,27H2,1-2H3,(H,28,29)/t19-,20+,21-,22-,25-,26-/m0/s1.
What are the key properties of [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate?
[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate has a molecular weight of 422.57 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 4-aminobenzoate is sourced from PubChem (CID 46702666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).