(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C25H25N3O8 — CID 91042140

IUPAC(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C#Cc1cc(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/C25H25N3O8/c1-27-16(30)5-4-10-8-14(28(2)3)13-7-11-6-12-9-15(29)19(24(26)35)23(34)25(12,36)22(33)17(11)21(32)18(13)20(10)31/h8,11-12,17,19,31,36H,6-7,9H2,1-3H3,(H2,26,35)(H,27,30)/t11-,12+,17?,19?,25+/m1/s1
InChIKeyVPSPYAPHCVTNCG-JSNKMYLXSA-N
MW495.49 g/mol
LogP-1.51
Rot. Bonds2

About (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91042140) has the molecular formula C25H25N3O8 and a molecular weight of 495.49 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91042140
Molecular FormulaC25H25N3O8
Molecular Weight495.49 g/mol
Exact Mass495.16
IUPAC Name(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCNC(=O)C#Cc1cc(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/C25H25N3O8/c1-27-16(30)5-4-10-8-14(28(2)3)13-7-11-6-12-9-15(29)19(24(26)35)23(34)25(12,36)22(33)17(11)21(32)18(13)20(10)31/h8,11-12,17,19,31,36H,6-7,9H2,1-3H3,(H2,26,35)(H,27,30)/t11-,12+,17?,19?,25+/m1/s1
InChIKeyVPSPYAPHCVTNCG-JSNKMYLXSA-N
XLogP-1.51
TPSA184.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

methyl 3-[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 90974003
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CID 91414953
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CID 91605829
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CID 91558936
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CID 90970283
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CID 91140284
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CID 90872887
(4aS,5aR,12aS)-9-N-tert-butyl-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
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CID 91183645

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91042140) is (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CNC(=O)C#Cc1cc(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,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VPSPYAPHCVTNCG-JSNKMYLXSA-N. The full InChI is InChI=1S/C25H25N3O8/c1-27-16(30)5-4-10-8-14(28(2)3)13-7-11-6-12-9-15(29)19(24(26)35)23(34)25(12,36)22(33)17(11)21(32)18(13)20(10)31/h8,11-12,17,19,31,36H,6-7,9H2,1-3H3,(H2,26,35)(H,27,30)/t11-,12+,17?,19?,25+/m1/s1.
What are the key properties of (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 495.49 g/mol, XLogP of -1.51, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methylamino)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91042140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).