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

C29H35N7O8 — CID 59995215

IUPAC(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-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)cccc4C[C@@]3(N)[C@H](NC(=O)CCN3CCOCC3)[C@@]12N
InChIInChI=1S/C29H35N7O8/c1-35(2)22-21(40)18(25(31)43)23(41)27(13-30)24(42)19-20(39)17-14(4-3-5-15(17)37)12-28(19,32)26(29(22,27)33)34-16(38)6-7-36-8-10-44-11-9-36/h3-5,22,26,37,39,41H,6-12,32-33H2,1-2H3,(H2,31,43)(H,34,38)/t22-,26+,27+,28+,29+/m1/s1
InChIKeyVTMXAGCQVROOMF-OZPZFEBSSA-N
MW609.64 g/mol
LogP-2.28
Rot. Bonds6

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

(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995215) has the molecular formula C29H35N7O8 and a molecular weight of 609.64 g/mol. Its IUPAC name is (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995215
Molecular FormulaC29H35N7O8
Molecular Weight609.64 g/mol
Exact Mass609.25
IUPAC Name(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-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)cccc4C[C@@]3(N)[C@H](NC(=O)CCN3CCOCC3)[C@@]12N
InChIInChI=1S/C29H35N7O8/c1-35(2)22-21(40)18(25(31)43)23(41)27(13-30)24(42)19-20(39)17-14(4-3-5-15(17)37)12-28(19,32)26(29(22,27)33)34-16(38)6-7-36-8-10-44-11-9-36/h3-5,22,26,37,39,41H,6-12,32-33H2,1-2H3,(H2,31,43)(H,34,38)/t22-,26+,27+,28+,29+/m1/s1
InChIKeyVTMXAGCQVROOMF-OZPZFEBSSA-N
XLogP-2.28
TPSA258.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 5-2.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
CID 59995364
(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
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 3-morpholin-4-ylpropanoate
CID 58632676
(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)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59158005
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829
(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 140505978
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
N-(1-acetyl-2,3-dihydroindol-7-yl)-3-morpholin-4-ylpropanamide
CID 112537116
(4S,4aS,5aS,12aR)-4-[ethyl(methyl)amino]-1,10,11,12a-tetrahydroxy-4a-methyl-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 138509346
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995215) is (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-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)cccc4C[C@@]3(N)[C@H](NC(=O)CCN3CCOCC3)[C@@]12N.
What is the InChIKey of (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is VTMXAGCQVROOMF-OZPZFEBSSA-N. The full InChI is InChI=1S/C29H35N7O8/c1-35(2)22-21(40)18(25(31)43)23(41)27(13-30)24(42)19-20(39)17-14(4-3-5-15(17)37)12-28(19,32)26(29(22,27)33)34-16(38)6-7-36-8-10-44-11-9-36/h3-5,22,26,37,39,41H,6-12,32-33H2,1-2H3,(H2,31,43)(H,34,38)/t22-,26+,27+,28+,29+/m1/s1.
What are the key properties of (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 609.64 g/mol, XLogP of -2.28, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).