(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide

C21H23N3O6 — CID 70804507

IUPAC(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide
SMILESCNC[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc(C)[nH]c4=O)CC3CC21
InChIInChI=1S/C21H23N3O6/c1-7-3-8-4-9-5-10-11(6-23-2)16(25)15(20(22)29)19(28)14(10)18(27)12(9)17(26)13(8)21(30)24-7/h3,9-11,14,23,25-26H,4-6H2,1-2H3,(H2,22,29)(H,24,30)/t9?,10?,11-,14?/m0/s1
InChIKeyKNSYHBDMUSBBKB-DGVZPSOQSA-N
MW413.43 g/mol
LogP0.05
Rot. Bonds3

About (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide

(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide (PubChem CID 70804507) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide
PubChem CID70804507
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide
SMILESCNC[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc(C)[nH]c4=O)CC3CC21
InChIInChI=1S/C21H23N3O6/c1-7-3-8-4-9-5-10-11(6-23-2)16(25)15(20(22)29)19(28)14(10)18(27)12(9)17(26)13(8)21(30)24-7/h3,9-11,14,23,25-26H,4-6H2,1-2H3,(H2,22,29)(H,24,30)/t9?,10?,11-,14?/m0/s1
InChIKeyKNSYHBDMUSBBKB-DGVZPSOQSA-N
XLogP0.05
TPSA162.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide with MolForge

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Related Compounds

(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 59037002
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
4-(dimethylamino)-3,10,11-trihydroxy-7-(4-methylpentyl)-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 158516644
(4S,4aR,5aR)-4-(dimethylamino)-7-(2-ethyl-5-formylphenyl)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89074557
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
9-[(4,4-difluoropiperidin-1-yl)methyl]-4-(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162556992
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
[(1S)-3-carbamoyl-10-(dimethylamino)-1-[(dimethylamino)methyl]-2,7-dihydroxy-4,6-dioxo-8-[(piperidin-4-ylmethylamino)methyl]-1,4a,11,11a,12,12a-hexahydrotetracen-5-yl]oxymethyl-methyloxidanium
CID 143580539

Frequently Asked Questions

What is the IUPAC name of (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide?
The IUPAC name of (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide (CID 70804507) is (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide.
What is the SMILES notation for (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide?
The canonical SMILES for (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide is CNC[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(cc(C)[nH]c4=O)CC3CC21.
What is the InChIKey of (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide?
The InChIKey is KNSYHBDMUSBBKB-DGVZPSOQSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-7-3-8-4-9-5-10-11(6-23-2)16(25)15(20(22)29)19(28)14(10)18(27)12(9)17(26)13(8)21(30)24-7/h3,9-11,14,23,25-26H,4-6H2,1-2H3,(H2,22,29)(H,24,30)/t9?,10?,11-,14?/m0/s1.
What are the key properties of (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide?
(7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 0.05, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8,12-dihydroxy-3-methyl-7-(methylaminomethyl)-1,10,11-trioxo-5,5a,6,6a,7,10a-hexahydro-2H-naphtho[2,3-g]isoquinoline-9-carboxamide is sourced from PubChem (CID 70804507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).