(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C31H34N8O8 — CID 59995469

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O
InChIInChI=1S/C31H34N8O8/c1-37(2)18-9-17(36-11-14-5-7-15(8-6-14)39(46)47)22(40)19-16(18)10-29(34)12-31(35)25(38(3)4)24(42)20(28(33)45)26(43)30(31,13-32)27(44)21(29)23(19)41/h5-9,25,36,40-41,43H,10-12,34-35H2,1-4H3,(H2,33,45)/t25-,29-,30+,31-/m1/s1
InChIKeyALUPYNFWMVPAJZ-QIKYYPRYSA-N
MW646.66 g/mol
LogP0.49
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995469) has the molecular formula C31H34N8O8 and a molecular weight of 646.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995469
Molecular FormulaC31H34N8O8
Molecular Weight646.66 g/mol
Exact Mass646.25
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O
InChIInChI=1S/C31H34N8O8/c1-37(2)18-9-17(36-11-14-5-7-15(8-6-14)39(46)47)22(40)19-16(18)10-29(34)12-31(35)25(38(3)4)24(42)20(28(33)45)26(43)30(31,13-32)27(44)21(29)23(19)41/h5-9,25,36,40-41,43H,10-12,34-35H2,1-4H3,(H2,33,45)/t25-,29-,30+,31-/m1/s1
InChIKeyALUPYNFWMVPAJZ-QIKYYPRYSA-N
XLogP0.49
TPSA275.40 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-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-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995192
(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
(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
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
(1S,4aR,11aR,12aS)-11a,12a-diamino-8-tert-butyl-1-(dimethylamino)-3-(3,3-dimethylbutanoyl)-4,6,7-trihydroxy-10-(3-nitrophenyl)-2,5-dioxo-11,12-dihydro-1H-tetracene-4a-carbonitrile
CID 59995206
(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)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90844387
(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-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,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90897009

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995469) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-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-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)c(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is ALUPYNFWMVPAJZ-QIKYYPRYSA-N. The full InChI is InChI=1S/C31H34N8O8/c1-37(2)18-9-17(36-11-14-5-7-15(8-6-14)39(46)47)22(40)19-16(18)10-29(34)12-31(35)25(38(3)4)24(42)20(28(33)45)26(43)30(31,13-32)27(44)21(29)23(19)41/h5-9,25,36,40-41,43H,10-12,34-35H2,1-4H3,(H2,33,45)/t25-,29-,30+,31-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 646.66 g/mol, XLogP of 0.49, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-9-[(4-nitrophenyl)methylamino]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).