N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

C24H24N2O6 — CID 171538508

IUPACN-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC(N)C1)CC3
InChIInChI=1S/C24H24N2O6/c1-32-16-4-2-3-14-17(16)23(30)19-18(21(14)28)22(29)15-7-10(5-6-13(15)20(19)27)24(31)26-12-8-11(25)9-12/h2-4,10-12,27,29H,5-9,25H2,1H3,(H,26,31)
InChIKeyFHTSDGMMZABSHV-UHFFFAOYSA-N
MW436.46 g/mol
LogP1.59
Rot. Bonds3

About N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (PubChem CID 171538508) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
PubChem CID171538508
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC NameN-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC(N)C1)CC3
InChIInChI=1S/C24H24N2O6/c1-32-16-4-2-3-14-17(16)23(30)19-18(21(14)28)22(29)15-7-10(5-6-13(15)20(19)27)24(31)26-12-8-11(25)9-12/h2-4,10-12,27,29H,5-9,25H2,1H3,(H,26,31)
InChIKeyFHTSDGMMZABSHV-UHFFFAOYSA-N
XLogP1.59
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
N-(2-amino-3,3,3-trifluoropropyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538472
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
6,11-dihydroxy-1-methoxy-8-(piperazine-1-carbonyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 171538463
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171818374
8-acetyl-1,6,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 23349623
6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;ethane
CID 123863601
(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;(6S)-6-methyloxane-2,5-diol
CID 145305319
(9S)-12-cyclobutylidene-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7,8,9,10-tetrahydrotetracen-5-one
CID 142144213

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The IUPAC name of N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (CID 171538508) is N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NC1CC(N)C1)CC3.
What is the InChIKey of N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
The InChIKey is FHTSDGMMZABSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-32-16-4-2-3-14-17(16)23(30)19-18(21(14)28)22(29)15-7-10(5-6-13(15)20(19)27)24(31)26-12-8-11(25)9-12/h2-4,10-12,27,29H,5-9,25H2,1H3,(H,26,31).
What are the key properties of N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide has a molecular weight of 436.46 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 171538508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).