(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C30H30N6O7 — CID 59995455

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,23,37-38,40H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t23-,28-,29+,30-/m1/s1
InChIKeyDVFPSSPGJMPFAZ-JBNGERNLSA-N
MW586.61 g/mol
LogP-0.16
Rot. Bonds5

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

(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995455) has the molecular formula C30H30N6O7 and a molecular weight of 586.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995455
Molecular FormulaC30H30N6O7
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N
InChIInChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,23,37-38,40H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t23-,28-,29+,30-/m1/s1
InChIKeyDVFPSSPGJMPFAZ-JBNGERNLSA-N
XLogP-0.16
TPSA246.09 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 5-0.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethyl)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995208
(4S,4aS,5aR,12aS)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90758434
(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
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-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)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
(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
(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-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4S,4aS,5aS,12aR)-4-(dimethylamino)-7,9-bis[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505542
(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-phenyl-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91040690
(4R,4aS,5R,5aS,12aR)-9-(benzamidomethyl)-4-(dimethylamino)-3,5,10,12a-tetrahydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91270131

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995455) is (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-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(ccc(CNC(=O)c5ccccc5)c4O)C[C@@]3(N)C[C@@]12N.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is DVFPSSPGJMPFAZ-JBNGERNLSA-N. The full InChI is InChI=1S/C30H30N6O7/c1-36(2)23-22(39)18(26(32)42)24(40)29(13-31)25(41)19-21(38)17-15(10-28(19,33)12-30(23,29)34)8-9-16(20(17)37)11-35-27(43)14-6-4-3-5-7-14/h3-9,23,37-38,40H,10-12,33-34H2,1-2H3,(H2,32,42)(H,35,43)/t23-,28-,29+,30-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 586.61 g/mol, XLogP of -0.16, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).