(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C26H25N5O7 — CID 59995188

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccoc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C26H25N5O7/c1-31(2)20-19(34)16(23(28)37)21(35)25(10-27)22(36)17-18(33)15-13(7-24(17,29)9-26(20,25)30)12(3-4-14(15)32)11-5-6-38-8-11/h3-6,8,20,32-33,35H,7,9,29-30H2,1-2H3,(H2,28,37)/t20-,24-,25+,26-/m1/s1
InChIKeyFZEYYSBAFJRNKS-YEHREXKJSA-N
MW519.51 g/mol
LogP0.17
Rot. Bonds3

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995188) has the molecular formula C26H25N5O7 and a molecular weight of 519.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995188
Molecular FormulaC26H25N5O7
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccoc5)c4C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C26H25N5O7/c1-31(2)20-19(34)16(23(28)37)21(35)25(10-27)22(36)17-18(33)15-13(7-24(17,29)9-26(20,25)30)12(3-4-14(15)32)11-5-6-38-8-11/h3-6,8,20,32-33,35H,7,9,29-30H2,1-2H3,(H2,28,37)/t20-,24-,25+,26-/m1/s1
InChIKeyFZEYYSBAFJRNKS-YEHREXKJSA-N
XLogP0.17
TPSA230.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995130
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995451
(4S,4aS,5aR,12aR)-4a,5a-diamino-7-[(E)-2-(4-chlorophenyl)ethenyl]-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995505
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[2-[4-(methanesulfonamido)phenyl]ethynyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995271
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995291
(4S,4aS,5aR,12aS)-4a,5a-diamino-4-(dimethylamino)-7-(5-ethyl-3-pyridinyl)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 163956805
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995354
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethyl)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995208

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995188) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(O)ccc(-c5ccoc5)c4C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is FZEYYSBAFJRNKS-YEHREXKJSA-N. The full InChI is InChI=1S/C26H25N5O7/c1-31(2)20-19(34)16(23(28)37)21(35)25(10-27)22(36)17-18(33)15-13(7-24(17,29)9-26(20,25)30)12(3-4-14(15)32)11-5-6-38-8-11/h3-6,8,20,32-33,35H,7,9,29-30H2,1-2H3,(H2,28,37)/t20-,24-,25+,26-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 519.51 g/mol, XLogP of 0.17, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).