(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H27N3O7 — CID 58647900

IUPAC(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCn1cccc1CNCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H27N3O7/c1-29-6-2-3-15(29)11-28-10-12-4-5-17(30)20-16(12)8-13-7-14-9-18(31)21(25(27)35)24(34)26(14,36)23(33)19(13)22(20)32/h2-6,13-14,28,30,32,34,36H,7-11H2,1H3,(H2,27,35)/t13-,14+,26+/m1/s1
InChIKeyQDAGBDCFVFNMIU-JYCPIGSLSA-N
MW493.52 g/mol
LogP1.05
Rot. Bonds5

About (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647900) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58647900
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCn1cccc1CNCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H27N3O7/c1-29-6-2-3-15(29)11-28-10-12-4-5-17(30)20-16(12)8-13-7-14-9-18(31)21(25(27)35)24(34)26(14,36)23(33)19(13)22(20)32/h2-6,13-14,28,30,32,34,36H,7-11H2,1H3,(H2,27,35)/t13-,14+,26+/m1/s1
InChIKeyQDAGBDCFVFNMIU-JYCPIGSLSA-N
XLogP1.05
TPSA175.11 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 51.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647900) is (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cn1cccc1CNCc1ccc(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QDAGBDCFVFNMIU-JYCPIGSLSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-29-6-2-3-15(29)11-28-10-12-4-5-17(30)20-16(12)8-13-7-14-9-18(31)21(25(27)35)24(34)26(14,36)23(33)19(13)22(20)32/h2-6,13-14,28,30,32,34,36H,7-11H2,1H3,(H2,27,35)/t13-,14+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 1.05, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[[(1-methylpyrrol-2-yl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).