(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide

C22H18N2O7 — CID 134232746

IUPAC(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c5ccccc5[nH]c4=O)C[C@H]3CC2CC1=O
InChIInChI=1S/C22H18N2O7/c23-20(29)16-13(25)7-9-5-8-6-11-10-3-1-2-4-12(10)24-21(30)15(11)17(26)14(8)18(27)22(9,31)19(16)28/h1-4,8-9,26,28,31H,5-7H2,(H2,23,29)(H,24,30)/t8-,9?,22+/m1/s1
InChIKeyQEILOVZUYLWBSU-HOCXVPKNSA-N
MW422.39 g/mol
LogP0.56
Rot. Bonds1

About (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide

(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide (PubChem CID 134232746) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide.

Molecular Properties

Compound Name(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
PubChem CID134232746
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c5ccccc5[nH]c4=O)C[C@H]3CC2CC1=O
InChIInChI=1S/C22H18N2O7/c23-20(29)16-13(25)7-9-5-8-6-11-10-3-1-2-4-12(10)24-21(30)15(11)17(26)14(8)18(27)22(9,31)19(16)28/h1-4,8-9,26,28,31H,5-7H2,(H2,23,29)(H,24,30)/t8-,9?,22+/m1/s1
InChIKeyQEILOVZUYLWBSU-HOCXVPKNSA-N
XLogP0.56
TPSA170.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide?
The IUPAC name of (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) is (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide.
What is the SMILES notation for (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide?
The canonical SMILES for (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c5ccccc5[nH]c4=O)C[C@H]3CC2CC1=O.
What is the InChIKey of (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide?
The InChIKey is QEILOVZUYLWBSU-HOCXVPKNSA-N. The full InChI is InChI=1S/C22H18N2O7/c23-20(29)16-13(25)7-9-5-8-6-11-10-3-1-2-4-12(10)24-21(30)15(11)17(26)14(8)18(27)22(9,31)19(16)28/h1-4,8-9,26,28,31H,5-7H2,(H2,23,29)(H,24,30)/t8-,9?,22+/m1/s1.
What are the key properties of (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide?
(8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 0.56, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,13aR)-7,8a,9-trihydroxy-6,8,11-trioxo-5,12,12a,13,13a,14-hexahydronaphtho[3,2-j]phenanthridine-10-carboxamide is sourced from PubChem (CID 134232746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).