tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate

C25H27NO7 — CID 161440852

IUPACtert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C25H27NO7/c1-25(2,3)33-24(32)26-11-6-4-5-9-17(27)14-12-16-21(19(29)13-14)23(31)20-15(22(16)30)8-7-10-18(20)28/h7-8,10,12-13,28-29H,4-6,9,11H2,1-3H3,(H,26,32)
InChIKeyRQDASBQFPOIQSG-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate

tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate (PubChem CID 161440852) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate
PubChem CID161440852
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Nametert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIInChI=1S/C25H27NO7/c1-25(2,3)33-24(32)26-11-6-4-5-9-17(27)14-12-16-21(19(29)13-14)23(31)20-15(22(16)30)8-7-10-18(20)28/h7-8,10,12-13,28-29H,4-6,9,11H2,1-3H3,(H,26,32)
InChIKeyRQDASBQFPOIQSG-UHFFFAOYSA-N
XLogP4.14
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-[2-[2-[5-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-5-oxopentoxy]ethoxy]ethoxy]pentanoate
CID 160602880
tert-butyl N-[4-(2,6-dimethoxyphenyl)-4-oxobutyl]carbamate
CID 102544236
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
CID 68756949
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
tert-butyl N-[6-[[2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]hexyl]carbamate
CID 118334826
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate (CID 161440852) is tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.
What is the InChIKey of tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate?
The InChIKey is RQDASBQFPOIQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-25(2,3)33-24(32)26-11-6-4-5-9-17(27)14-12-16-21(19(29)13-14)23(31)20-15(22(16)30)8-7-10-18(20)28/h7-8,10,12-13,28-29H,4-6,9,11H2,1-3H3,(H,26,32).
What are the key properties of tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate?
tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate has a molecular weight of 453.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)-6-oxohexyl]carbamate is sourced from PubChem (CID 161440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).