4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C29H37FN4O8 — CID 90829633

IUPAC4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCCN(C)C1C(=O)C(C(N)=O)CC2(OC)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CCC(O)C5)cc(F)c4CC3CC12
InChIInChI=1S/C29H37FN4O8/c1-4-33(2)23-17-8-13-7-15-18(30)9-19(32-20(36)12-34-6-5-14(35)11-34)25(38)22(15)26(39)21(13)27(40)29(17,42-3)10-16(24(23)37)28(31)41/h9,13-14,16-17,21,23,35,38H,4-8,10-12H2,1-3H3,(H2,31,41)(H,32,36)
InChIKeyQCZNARDMHIDYNZ-UHFFFAOYSA-N
MW588.63 g/mol
LogP-0.12
Rot. Bonds7

About 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 90829633) has the molecular formula C29H37FN4O8 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
PubChem CID90829633
Molecular FormulaC29H37FN4O8
Molecular Weight588.63 g/mol
Exact Mass588.26
IUPAC Name4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
SMILESCCN(C)C1C(=O)C(C(N)=O)CC2(OC)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CCC(O)C5)cc(F)c4CC3CC12
InChIInChI=1S/C29H37FN4O8/c1-4-33(2)23-17-8-13-7-15-18(30)9-19(32-20(36)12-34-6-5-14(35)11-34)25(38)22(15)26(39)21(13)27(40)29(17,42-3)10-16(24(23)37)28(31)41/h9,13-14,16-17,21,23,35,38H,4-8,10-12H2,1-3H3,(H2,31,41)(H,32,36)
InChIKeyQCZNARDMHIDYNZ-UHFFFAOYSA-N
XLogP-0.12
TPSA179.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The IUPAC name of 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 90829633) is 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The canonical SMILES for 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CCN(C)C1C(=O)C(C(N)=O)CC2(OC)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CCC(O)C5)cc(F)c4CC3CC12.
What is the InChIKey of 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
The InChIKey is QCZNARDMHIDYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O8/c1-4-33(2)23-17-8-13-7-15-18(30)9-19(32-20(36)12-34-6-5-14(35)11-34)25(38)22(15)26(39)21(13)27(40)29(17,42-3)10-16(24(23)37)28(31)41/h9,13-14,16-17,21,23,35,38H,4-8,10-12H2,1-3H3,(H2,31,41)(H,32,36).
What are the key properties of 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?
4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 588.63 g/mol, XLogP of -0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(methyl)amino]-7-fluoro-10-hydroxy-9-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-12a-methoxy-3,11,12-trioxo-1,2,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 90829633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).