(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

C23H22N2O9 — CID 170636701

IUPAC(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)NCCNC=O)CC3O
InChIInChI=1S/C23H22N2O9/c1-34-13-4-2-3-10-15(13)21(31)17-16(18(10)28)19(29)11-7-23(33,8-12(27)14(11)20(17)30)22(32)25-6-5-24-9-26/h2-4,9,12,27,29-30,33H,5-8H2,1H3,(H,24,26)(H,25,32)/t12?,23-/m1/s1
InChIKeyBWLRCQZQWNPMLV-WHVUMMSNSA-N
MW470.43 g/mol
LogP-0.55
Rot. Bonds6

About (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide

(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (PubChem CID 170636701) has the molecular formula C23H22N2O9 and a molecular weight of 470.43 g/mol. Its IUPAC name is (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
PubChem CID170636701
Molecular FormulaC23H22N2O9
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Name(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)NCCNC=O)CC3O
InChIInChI=1S/C23H22N2O9/c1-34-13-4-2-3-10-15(13)21(31)17-16(18(10)28)19(29)11-7-23(33,8-12(27)14(11)20(17)30)22(32)25-6-5-24-9-26/h2-4,9,12,27,29-30,33H,5-8H2,1H3,(H,24,26)(H,25,32)/t12?,23-/m1/s1
InChIKeyBWLRCQZQWNPMLV-WHVUMMSNSA-N
XLogP-0.55
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
2,4,5,12-tetrahydroxy-7-methoxy-N-methyl-N-[2-(methylamino)ethyl]-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide
CID 166149911
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
N-[(Z)-1-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzenesulfonamide
CID 101432074
9-acetyl-6,7,9,11-tetrahydroxy-4-[(3-methoxyphenoxy)methoxy]-8,10-dihydro-7H-tetracene-5,12-dione
CID 70603459
9-[3,3-bis[bis(ethylperoxy)phosphoryl]propanoyl]-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 54310816
6,7,9,11-tetrahydroxy-4-methoxy-9-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 54242132
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319
4'-(aminooxymethyl)-6,7,11-trihydroxy-4-methoxyspiro[8,10-dihydro-7H-tetracene-9,3'-dioxetane]-5,12-dione
CID 171065001
(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 147260872
[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]-[[4-[[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-4-hydroxy-2-methyloxan-3-yl]azaniumyl]methyl]phenyl]methyl]azanium
CID 5692

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The IUPAC name of (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide (CID 170636701) is (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)NCCNC=O)CC3O.
What is the InChIKey of (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
The InChIKey is BWLRCQZQWNPMLV-WHVUMMSNSA-N. The full InChI is InChI=1S/C23H22N2O9/c1-34-13-4-2-3-10-15(13)21(31)17-16(18(10)28)19(29)11-7-23(33,8-12(27)14(11)20(17)30)22(32)25-6-5-24-9-26/h2-4,9,12,27,29-30,33H,5-8H2,1H3,(H,24,26)(H,25,32)/t12?,23-/m1/s1.
What are the key properties of (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide?
(2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide has a molecular weight of 470.43 g/mol, XLogP of -0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-formamidoethyl)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 170636701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).