(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H30N4O9 — CID 10053931

IUPAC(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H30N4O9/c1-31(2)18-11-15(12-6-5-7-14(8-12)33(41)42)23(34)20-16(18)9-13-10-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,19,21-22,34,40H,9-10H2,1-4H3,(H2,30,39)/t13-,17-,19?,21?,22-,29-/m1/s1
InChIKeySPHQHOIXSWFEJN-YWJMHPDVSA-N
MW578.58 g/mol
LogP0.51
Rot. Bonds5

About (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 10053931) has the molecular formula C29H30N4O9 and a molecular weight of 578.58 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID10053931
Molecular FormulaC29H30N4O9
Molecular Weight578.58 g/mol
Exact Mass578.20
IUPAC Name(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O
InChIInChI=1S/C29H30N4O9/c1-31(2)18-11-15(12-6-5-7-14(8-12)33(41)42)23(34)20-16(18)9-13-10-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,19,21-22,34,40H,9-10H2,1-4H3,(H2,30,39)/t13-,17-,19?,21?,22-,29-/m1/s1
InChIKeySPHQHOIXSWFEJN-YWJMHPDVSA-N
XLogP0.51
TPSA201.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.58
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246707
(4S,4aS,5aR,14aR)-4,7-bis(dimethylamino)-10-[(dimethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54733775
Nitrocycline
CID 54688694
(4S,4aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54731837
(4R,4aS,12aR)-4-amino-1,10,11,12a-tetrahydroxy-6,9-dimethyl-7-nitro-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 162648216
CID 54575046
CID 54575046
(4S,4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707082
(4S,4aS,5aR,12aS)-9-[(cyclohexylamino)methyl]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54707084
(4S,4As,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 53315082
(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 44246708
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 132457781
(4S,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10145565

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 10053931) is (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2cccc([N+](=O)[O-])c2)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.
What is the InChIKey of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is SPHQHOIXSWFEJN-YWJMHPDVSA-N. The full InChI is InChI=1S/C29H30N4O9/c1-31(2)18-11-15(12-6-5-7-14(8-12)33(41)42)23(34)20-16(18)9-13-10-17-22(32(3)4)25(36)21(28(30)39)27(38)29(17,40)26(37)19(13)24(20)35/h5-8,11,13,17,19,21-22,34,40H,9-10H2,1-4H3,(H2,30,39)/t13-,17-,19?,21?,22-,29-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 578.58 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 10053931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).