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

C25H24N2O9 — CID 90974003

IUPACmethyl 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
SMILESCOC(=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/C25H24N2O9/c1-27(2)14-8-10(4-5-16(29)36-3)20(30)18-13(14)7-11-6-12-9-15(28)19(24(26)34)23(33)25(12,35)22(32)17(11)21(18)31/h8,11-12,17,19,30,35H,6-7,9H2,1-3H3,(H2,26,34)/t11-,12+,17?,19?,25+/m1/s1
InChIKeyIWEZMBSNYOGFBN-JSNKMYLXSA-N
MW496.47 g/mol
LogP-1.08
Rot. Bonds2

About 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

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 (PubChem CID 90974003) has the molecular formula C25H24N2O9 and a molecular weight of 496.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90974003
Molecular FormulaC25H24N2O9
Molecular Weight496.47 g/mol
Exact Mass496.15
IUPAC Namemethyl 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
SMILESCOC(=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/C25H24N2O9/c1-27(2)14-8-10(4-5-16(29)36-3)20(30)18-13(14)7-11-6-12-9-15(28)19(24(26)34)23(33)25(12,35)22(32)17(11)21(18)31/h8,11-12,17,19,30,35H,6-7,9H2,1-3H3,(H2,26,34)/t11-,12+,17?,19?,25+/m1/s1
InChIKeyIWEZMBSNYOGFBN-JSNKMYLXSA-N
XLogP-1.08
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[3-(methanesulfonamido)-3-oxoprop-1-ynyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90728131
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(2-trimethylsilylethynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91089753
(4aS,5aR,12aS)-7-(dimethylamino)-9-(3,3-dimethylbut-1-ynyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91414953
methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
CID 91017562
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-[1-(methoxyamino)ethenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91140284
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-phenylprop-1-ynyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91605829
(4aS,5aR,12aS)-9-[2-(cyclohexen-1-yl)ethynyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91558936
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-iodo-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90970283
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91439865
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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
CID 91081119

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=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 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?
The InChIKey is IWEZMBSNYOGFBN-JSNKMYLXSA-N. The full InChI is InChI=1S/C25H24N2O9/c1-27(2)14-8-10(4-5-16(29)36-3)20(30)18-13(14)7-11-6-12-9-15(28)19(24(26)34)23(33)25(12,35)22(32)17(11)21(18)31/h8,11-12,17,19,30,35H,6-7,9H2,1-3H3,(H2,26,34)/t11-,12+,17?,19?,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 496.47 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90974003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).