(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide

C17H18N2O6 — CID 70804496

IUPAC(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(O)=C3C(=O)C4NC=CC4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C17H18N2O6/c18-16(24)11-9(20)5-8-4-7-3-6-1-2-19-12(6)13(21)10(7)14(22)17(8,25)15(11)23/h1-2,6-8,12,19,22-23,25H,3-5H2,(H2,18,24)/t6?,7-,8-,12?,17-/m0/s1
InChIKeyQLARFMOQMZHCLA-UBYWICEOSA-N
MW346.34 g/mol
LogP-0.49
Rot. Bonds1

About (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide

(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide (PubChem CID 70804496) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide.

Molecular Properties

Compound Name(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide
PubChem CID70804496
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(O)=C3C(=O)C4NC=CC4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C17H18N2O6/c18-16(24)11-9(20)5-8-4-7-3-6-1-2-19-12(6)13(21)10(7)14(22)17(8,25)15(11)23/h1-2,6-8,12,19,22-23,25H,3-5H2,(H2,18,24)/t6?,7-,8-,12?,17-/m0/s1
InChIKeyQLARFMOQMZHCLA-UBYWICEOSA-N
XLogP-0.49
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 163444848
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
CID 134232746
(4aS,5aR,12aS)-7-(1-chloroethenyl)-1,10,12a-trihydroxy-12-methyl-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958154
(4aS,5aR,12aR)-9-amino-8-chloro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680465
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-6,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54739271
(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158162852
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide?
The IUPAC name of (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide (CID 70804496) is (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide.
What is the SMILES notation for (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide?
The canonical SMILES for (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(O)=C3C(=O)C4NC=CC4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide?
The InChIKey is QLARFMOQMZHCLA-UBYWICEOSA-N. The full InChI is InChI=1S/C17H18N2O6/c18-16(24)11-9(20)5-8-4-7-3-6-1-2-19-12(6)13(21)10(7)14(22)17(8,25)15(11)23/h1-2,6-8,12,19,22-23,25H,3-5H2,(H2,18,24)/t6?,7-,8-,12?,17-/m0/s1.
What are the key properties of (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide?
(4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide has a molecular weight of 346.34 g/mol, XLogP of -0.49, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,9aS)-9,9a,10-trihydroxy-7,11-dioxo-1,3a,4,4a,5,5a,6,11a-octahydronaphtho[2,3-f]indole-8-carboxamide is sourced from PubChem (CID 70804496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).