(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

C22H25ClN4O7 — CID 123767352

IUPAC(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCCNc1nc(Cl)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C22H25ClN4O7/c1-4-25-21-16(30)11-8(19(23)26-21)5-7-6-9-13(27(2)3)15(29)12(20(24)33)18(32)22(9,34)17(31)10(7)14(11)28/h7,9-10,12-13,30,34H,4-6H2,1-3H3,(H2,24,33)(H,25,26)/t7-,9-,10?,12?,13-,22-/m0/s1
InChIKeyBETMJRUZITUVKM-BGBUJKPZSA-N
MW492.92 g/mol
LogP-0.65
Rot. Bonds4

About (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (PubChem CID 123767352) has the molecular formula C22H25ClN4O7 and a molecular weight of 492.92 g/mol. Its IUPAC name is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.

Molecular Properties

Compound Name(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
PubChem CID123767352
Molecular FormulaC22H25ClN4O7
Molecular Weight492.92 g/mol
Exact Mass492.14
IUPAC Name(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
SMILESCCNc1nc(Cl)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C22H25ClN4O7/c1-4-25-21-16(30)11-8(19(23)26-21)5-7-6-9-13(27(2)3)15(29)12(20(24)33)18(32)22(9,34)17(31)10(7)14(11)28/h7,9-10,12-13,30,34H,4-6H2,1-3H3,(H2,24,33)(H,25,26)/t7-,9-,10?,12?,13-,22-/m0/s1
InChIKeyBETMJRUZITUVKM-BGBUJKPZSA-N
XLogP-0.65
TPSA179.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide with MolForge

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Related Compounds

(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(3,3-dimethylbutylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123309212
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-3-(2-propan-2-yloxyethylamino)-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide
CID 123365188
(6aS,7S,10aS)-9-carbamoyl-4-chloro-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-sulfonic acid
CID 90950296
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140925
(4R,4aR,5aS,12aS)-9-acetyl-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123739990
8-chloro-9-[(2-chloroacetyl)amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57306885
(4S,12aS)-9-amino-7-(tert-butylamino)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57006026
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[(dimethylamino)methyl]-7-fluoro-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123895927
(4S,12aS)-9-amino-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methylpropylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 56987979
(4S,4aS,5aR,12aS)-9-amino-7-cyano-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123163463
(4R,4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91237509

Frequently Asked Questions

What is the IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The IUPAC name of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide (CID 123767352) is (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide.
What is the SMILES notation for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The canonical SMILES for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is CCNc1nc(Cl)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
The InChIKey is BETMJRUZITUVKM-BGBUJKPZSA-N. The full InChI is InChI=1S/C22H25ClN4O7/c1-4-25-21-16(30)11-8(19(23)26-21)5-7-6-9-13(27(2)3)15(29)12(20(24)33)18(32)22(9,34)17(31)10(7)14(11)28/h7,9-10,12-13,30,34H,4-6H2,1-3H3,(H2,24,33)(H,25,26)/t7-,9-,10?,12?,13-,22-/m0/s1.
What are the key properties of (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide?
(6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide has a molecular weight of 492.92 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydronaphtho[3,2-g]isoquinoline-8-carboxamide is sourced from PubChem (CID 123767352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).