(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C23H28N4O6 — CID 154504886

IUPAC(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(N)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C23H28N4O6/c1-26(2)12-7-11(24)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6,24H2,1-4H3,(H2,25,33)/t8?,10?,15?,17-/m0/s1
InChIKeyPRDNRPLPQSWEOZ-QZLFMNBFSA-N
MW456.50 g/mol
LogP0.50
Rot. Bonds3

About (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 154504886) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID154504886
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(N)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C23H28N4O6/c1-26(2)12-7-11(24)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6,24H2,1-4H3,(H2,25,33)/t8?,10?,15?,17-/m0/s1
InChIKeyPRDNRPLPQSWEOZ-QZLFMNBFSA-N
XLogP0.50
TPSA170.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
4,7-bis(dimethylamino)-3,10-dihydroxy-12-(2-methoxyethoxy)-9-(methylaminomethyl)-1,11-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 143580518
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
(4S)-7-(3-acetamidopropanoyl)-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 145496359

Frequently Asked Questions

What is the IUPAC name of (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 154504886) is (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(N)c(O)c2c1CC1CC3C(C(=O)C(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is PRDNRPLPQSWEOZ-QZLFMNBFSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-26(2)12-7-11(24)18(28)14-9(12)5-8-6-10-15(20(30)13(8)19(14)29)21(31)16(23(25)33)22(32)17(10)27(3)4/h7-8,10,15,17,28-29,32H,5-6,24H2,1-4H3,(H2,25,33)/t8?,10?,15?,17-/m0/s1.
What are the key properties of (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 0.50, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 154504886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).