(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C24H31N3O7 — CID 90740022

IUPAC(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCCc1cc(CN)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/C24H31N3O7/c1-4-9-5-11(8-25)18(28)15-12(9)6-10-7-13-17(27(2)3)20(30)16(23(26)33)22(32)24(13,34)21(31)14(10)19(15)29/h5,10,13-14,16-17,20,28,30,34H,4,6-8,25H2,1-3H3,(H2,26,33)/t10-,13-,14?,16?,17-,20?,24-/m1/s1
InChIKeyOKJFUWGXISOZHQ-VLHPNSQASA-N
MW473.53 g/mol
LogP-1.32
Rot. Bonds4

About (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90740022) has the molecular formula C24H31N3O7 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90740022
Molecular FormulaC24H31N3O7
Molecular Weight473.53 g/mol
Exact Mass473.22
IUPAC Name(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCCc1cc(CN)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/C24H31N3O7/c1-4-9-5-11(8-25)18(28)15-12(9)6-10-7-13-17(27(2)3)20(30)16(23(26)33)22(32)24(13,34)21(31)14(10)19(15)29/h5,10,13-14,16-17,20,28,30,34H,4,6-8,25H2,1-3H3,(H2,26,33)/t10-,13-,14?,16?,17-,20?,24-/m1/s1
InChIKeyOKJFUWGXISOZHQ-VLHPNSQASA-N
XLogP-1.32
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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CID 91018470
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-9-pentyl-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
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CID 10140925
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-9-[[(1-methylpiperidin-4-yl)amino]methyl]-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91446485
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-9-[3-[(dimethylamino)methyl]phenyl]-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
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CID 91035224
(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90740022) is (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CCc1cc(CN)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)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is OKJFUWGXISOZHQ-VLHPNSQASA-N. The full InChI is InChI=1S/C24H31N3O7/c1-4-9-5-11(8-25)18(28)15-12(9)6-10-7-13-17(27(2)3)20(30)16(23(26)33)22(32)24(13,34)21(31)14(10)19(15)29/h5,10,13-14,16-17,20,28,30,34H,4,6-8,25H2,1-3H3,(H2,26,33)/t10-,13-,14?,16?,17-,20?,24-/m1/s1.
What are the key properties of (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of -1.32, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90740022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).