(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C30H35N3O8 — CID 134184947

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccccc1CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H35N3O8/c1-33(2)19-10-16(13-32-12-14-6-4-5-7-21(14)41-3)25(35)23-18(19)9-15-8-17-11-20(34)24(29(31)39)28(38)30(17,40)27(37)22(15)26(23)36/h4-7,10,15,17,20,24,32,34-36,40H,8-9,11-13H2,1-3H3,(H2,31,39)/t15-,17+,20?,24?,30+/m1/s1
InChIKeyKJRXHTDKWQSOCH-ZLVQAAAKSA-N
MW565.62 g/mol
LogP0.95
Rot. Bonds7

About (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184947) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
PubChem CID134184947
Molecular FormulaC30H35N3O8
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccccc1CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2
InChIInChI=1S/C30H35N3O8/c1-33(2)19-10-16(13-32-12-14-6-4-5-7-21(14)41-3)25(35)23-18(19)9-15-8-17-11-20(34)24(29(31)39)28(38)30(17,40)27(37)22(15)26(23)36/h4-7,10,15,17,20,24,32,34-36,40H,8-9,11-13H2,1-3H3,(H2,31,39)/t15-,17+,20?,24?,30+/m1/s1
InChIKeyKJRXHTDKWQSOCH-ZLVQAAAKSA-N
XLogP0.95
TPSA182.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 50.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-9-(anilinomethyl)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184845
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylbutylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184993
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 72642934
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;uranium
CID 160750924
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(1,2-oxazol-3-ylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184596
(4aS,5aR,12aR)-9-amino-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184295
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[2-(1-hydroxycyclopentyl)ethyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184343
N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 134185033
ethyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracene-2-carboxylate
CID 166899155
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-prop-1-ynyl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184996
(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 126547676
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137301268

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184947) is (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is COc1ccccc1CNCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is KJRXHTDKWQSOCH-ZLVQAAAKSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-33(2)19-10-16(13-32-12-14-6-4-5-7-21(14)41-3)25(35)23-18(19)9-15-8-17-11-20(34)24(29(31)39)28(38)30(17,40)27(37)22(15)26(23)36/h4-7,10,15,17,20,24,32,34-36,40H,8-9,11-13H2,1-3H3,(H2,31,39)/t15-,17+,20?,24?,30+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 0.95, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).