N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide

C25H27NO7 — CID 139915119

IUPACN-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide
SMILESCCC(=O)NC1(C(C)(OC)OC)CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H27NO7/c1-5-17(27)26-25(24(2,32-3)33-4)11-10-15-16(12-25)23(31)19-18(22(15)30)20(28)13-8-6-7-9-14(13)21(19)29/h6-9,30-31H,5,10-12H2,1-4H3,(H,26,27)
InChIKeyYUGVCYLAKMWDBT-UHFFFAOYSA-N
MW453.49 g/mol
LogP2.64
Rot. Bonds5

About N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide

N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide (PubChem CID 139915119) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide
PubChem CID139915119
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC NameN-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide
SMILESCCC(=O)NC1(C(C)(OC)OC)CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H27NO7/c1-5-17(27)26-25(24(2,32-3)33-4)11-10-15-16(12-25)23(31)19-18(22(15)30)20(28)13-8-6-7-9-14(13)21(19)29/h6-9,30-31H,5,10-12H2,1-4H3,(H,26,27)
InChIKeyYUGVCYLAKMWDBT-UHFFFAOYSA-N
XLogP2.64
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(9R)-6,9,11-trihydroxy-9-(2-octoxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 13292997
6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
(9S)-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92969709
(8R)-8-(2-bromoacetyl)-6,8,11-trihydroxy-1-methoxy-12-methylidene-9,10-dihydro-7H-tetracen-5-one
CID 142048078
9-acetyl-9-hydroxy-6,11-dimethoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 12819113
9-acetyl-6,9-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13051574
(9R)-9-acetyl-6-[3-(3-aminopropylamino)propoxymethyl]-9,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10648399
[(2S,4S)-2,4,5,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]methyl acetate
CID 14760066
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306
9-ethyl-1,6,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 134936652
6-[(2E)-2-[1-[(2S,4S)-2-amino-4-[(2S,4S,5R)-4,5-dihydroxyoxan-2-yl]oxy-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylidene]hydrazinyl]-2,2,5,5-tetramethyl-6-oxohexanoic acid
CID 142437388
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide?
The IUPAC name of N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide (CID 139915119) is N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide.
What is the SMILES notation for N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide?
The canonical SMILES for N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide is CCC(=O)NC1(C(C)(OC)OC)CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide?
The InChIKey is YUGVCYLAKMWDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-5-17(27)26-25(24(2,32-3)33-4)11-10-15-16(12-25)23(31)19-18(22(15)30)20(28)13-8-6-7-9-14(13)21(19)29/h6-9,30-31H,5,10-12H2,1-4H3,(H,26,27).
What are the key properties of N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide?
N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide has a molecular weight of 453.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dimethoxyethyl)-5,12-dihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]propanamide is sourced from PubChem (CID 139915119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).