1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate

C29H33NO4S — CID 14548727

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCSc1cc(C(=O)OC2CCC3CCCCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H33NO4S/c1-2-3-14-35-23-16-22(29(33)34-19-13-12-17-8-4-5-9-18(17)15-19)26(30)25-24(23)27(31)20-10-6-7-11-21(20)28(25)32/h6-7,10-11,16-19H,2-5,8-9,12-15,30H2,1H3
InChIKeyQRFASVOXKAZYCJ-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.45
Rot. Bonds6

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 14548727) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID14548727
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCCCCSc1cc(C(=O)OC2CCC3CCCCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C29H33NO4S/c1-2-3-14-35-23-16-22(29(33)34-19-13-12-17-8-4-5-9-18(17)15-19)26(30)25-24(23)27(31)20-10-6-7-11-21(20)28(25)32/h6-7,10-11,16-19H,2-5,8-9,12-15,30H2,1H3
InChIKeyQRFASVOXKAZYCJ-UHFFFAOYSA-N
XLogP6.45
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.45
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate (CID 14548727) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate is CCCCSc1cc(C(=O)OC2CCC3CCCCC3C2)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QRFASVOXKAZYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-2-3-14-35-23-16-22(29(33)34-19-13-12-17-8-4-5-9-18(17)15-19)26(30)25-24(23)27(31)20-10-6-7-11-21(20)28(25)32/h6-7,10-11,16-19H,2-5,8-9,12-15,30H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 14548727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).