(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

C25H28N4O7 — CID 68746461

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(O)(C(N)=O)C(=O)[C@@]3(O)C=C1C2=O
InChIInChI=1S/C25H28N4O7/c1-28(2)16-7-14(17-9-27-10-29(17)3)20(31)19-13(16)5-11-4-12-6-18(30)25(36,23(26)34)22(33)24(12,35)8-15(11)21(19)32/h7-12,18,30-31,35-36H,4-6H2,1-3H3,(H2,26,34)/t11-,12+,18?,24-,25?/m1/s1
InChIKeyMMGKIKPXAIXSIL-BNCLVMHGSA-N
MW496.52 g/mol
LogP-0.56
Rot. Bonds3

About (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (PubChem CID 68746461) has the molecular formula C25H28N4O7 and a molecular weight of 496.52 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
PubChem CID68746461
Molecular FormulaC25H28N4O7
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(O)(C(N)=O)C(=O)[C@@]3(O)C=C1C2=O
InChIInChI=1S/C25H28N4O7/c1-28(2)16-7-14(17-9-27-10-29(17)3)20(31)19-13(16)5-11-4-12-6-18(30)25(36,23(26)34)22(33)24(12,35)8-15(11)21(19)32/h7-12,18,30-31,35-36H,4-6H2,1-3H3,(H2,26,34)/t11-,12+,18?,24-,25?/m1/s1
InChIKeyMMGKIKPXAIXSIL-BNCLVMHGSA-N
XLogP-0.56
TPSA179.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide (CID 68746461) is (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is CN(C)c1cc(-c2cncn2C)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(O)(C(N)=O)C(=O)[C@@]3(O)C=C1C2=O.
What is the InChIKey of (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
The InChIKey is MMGKIKPXAIXSIL-BNCLVMHGSA-N. The full InChI is InChI=1S/C25H28N4O7/c1-28(2)16-7-14(17-9-27-10-29(17)3)20(31)19-13(16)5-11-4-12-6-18(30)25(36,23(26)34)22(33)24(12,35)8-15(11)21(19)32/h7-12,18,30-31,35-36H,4-6H2,1-3H3,(H2,26,34)/t11-,12+,18?,24-,25?/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide has a molecular weight of 496.52 g/mol, XLogP of -0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-2,3,10,12a-tetrahydroxy-9-(3-methylimidazol-4-yl)-1,11-dioxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 68746461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).