3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride

C19H25Cl2NO7 — CID 160845798

IUPAC3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1C(=O)C2C(CC1O)CC1CC3CC=CC(O)=C3C(=O)C1C2(O)O
InChIInChI=1S/C19H23NO7.2ClH/c20-18(25)13-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)14(8)19(26,27)15(9)17(13)24;;/h1,3,7-9,11,13-15,21-22,26-27H,2,4-6H2,(H2,20,25);2*1H
InChIKeyQBYNXWWPMCVQIP-UHFFFAOYSA-N
MW450.32 g/mol
LogP0.18
Rot. Bonds1

About 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride

3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride (PubChem CID 160845798) has the molecular formula C19H25Cl2NO7 and a molecular weight of 450.32 g/mol. Its IUPAC name is 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride
PubChem CID160845798
Molecular FormulaC19H25Cl2NO7
Molecular Weight450.32 g/mol
Exact Mass449.10
IUPAC Name3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1C(=O)C2C(CC1O)CC1CC3CC=CC(O)=C3C(=O)C1C2(O)O
InChIInChI=1S/C19H23NO7.2ClH/c20-18(25)13-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)14(8)19(26,27)15(9)17(13)24;;/h1,3,7-9,11,13-15,21-22,26-27H,2,4-6H2,(H2,20,25);2*1H
InChIKeyQBYNXWWPMCVQIP-UHFFFAOYSA-N
XLogP0.18
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

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CID 123138609
5-acetyl-8,10-dioxo-9-azabicyclo[5.3.1]undecane-3-carboxamide
CID 130433020
bicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 141100816
(4S,4aR,6S)-6-ethenyl-4-(ethylamino)-1,3,10,11-tetrahydroxy-12-oxo-4,4a,5,5a,6,6a,7,12a-octahydro-1H-tetracene-2-carboxamide
CID 146657254
7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide
CID 90770091
6-carbamoyl-2-methylidenecyclohex-3-ene-1-carboxylic acid
CID 141096213
6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide
CID 91110351
2,5,17-trihydroxy-15,19-dioxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4λ3-iodapentacyclo[9.8.0.03,5.04,9.013,18]nonadeca-1,6,8,16-tetraene-16-carboxamide
CID 88947367
7-hydroxybicyclo[3.2.1]octan-6-one
CID 15203399
(4aS,5aR,12aR)-7-(2-aminopyrimidin-5-yl)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134185006
2,3-dihydroxycyclopentane-1-carboxamide
CID 23103466
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7,9-bis(prop-1-ynyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184869

Frequently Asked Questions

What is the IUPAC name of 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride?
The IUPAC name of 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride (CID 160845798) is 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride?
The canonical SMILES for 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1C(=O)C2C(CC1O)CC1CC3CC=CC(O)=C3C(=O)C1C2(O)O.
What is the InChIKey of 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride?
The InChIKey is QBYNXWWPMCVQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7.2ClH/c20-18(25)13-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)14(8)19(26,27)15(9)17(13)24;;/h1,3,7-9,11,13-15,21-22,26-27H,2,4-6H2,(H2,20,25);2*1H.
What are the key properties of 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride?
3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride has a molecular weight of 450.32 g/mol, XLogP of 0.18, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,12,12-tetrahydroxy-1,11-dioxo-3,4,4a,5,5a,6,6a,7,11a,12a-decahydro-2H-tetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 160845798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).