(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate

C25H25ClN2O4 — CID 14645649

IUPAC(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1cc(C(=O)OC2CCC3CC(Cl)CCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H25ClN2O4/c26-14-7-5-13-10-15(8-6-12(13)9-14)32-25(31)18-11-19(27)20-21(22(18)28)24(30)17-4-2-1-3-16(17)23(20)29/h1-4,11-15H,5-10,27-28H2
InChIKeyYNNSHLQPUATLCT-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.36
Rot. Bonds2

About (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate

(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 14645649) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
PubChem CID14645649
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1cc(C(=O)OC2CCC3CC(Cl)CCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H25ClN2O4/c26-14-7-5-13-10-15(8-6-12(13)9-14)32-25(31)18-11-19(27)20-21(22(18)28)24(30)17-4-2-1-3-16(17)23(20)29/h1-4,11-15H,5-10,27-28H2
InChIKeyYNNSHLQPUATLCT-UHFFFAOYSA-N
XLogP4.36
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548734
[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate
CID 70396570
[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 18635905
(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate
CID 19838592
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548727
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
CID 19838610
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
CID 18635899
(4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate
CID 20606632
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
1,4-diamino-2-(3-hydroxyphenoxy)anthracene-9,10-dione
CID 19089714

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate (CID 14645649) is (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate is Nc1cc(C(=O)OC2CCC3CC(Cl)CCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is YNNSHLQPUATLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c26-14-7-5-13-10-15(8-6-12(13)9-14)32-25(31)18-11-19(27)20-21(22(18)28)24(30)17-4-2-1-3-16(17)23(20)29/h1-4,11-15H,5-10,27-28H2.
What are the key properties of (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate?
(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 14645649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).