N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide

C26H26FN5O8 — CID 54741254

IUPACN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)c5ccn(C)n5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(29-25(39)13-4-5-32(3)30-13)19(33)16(10)20(34)15(9)22(36)26(11,40)23(37)17(21(18)35)24(28)38/h4-5,8-9,11,18,33-34,37,40H,6-7H2,1-3H3,(H2,28,38)(H,29,39)/t9-,11-,18-,26-/m0/s1
InChIKeyJXIPOSRDVUZKLM-FEBLPKDSSA-N
MW555.52 g/mol
LogP0.09
Rot. Bonds4

About N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide

N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 54741254) has the molecular formula C26H26FN5O8 and a molecular weight of 555.52 g/mol. Its IUPAC name is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide
PubChem CID54741254
Molecular FormulaC26H26FN5O8
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC NameN-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)c5ccn(C)n5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(29-25(39)13-4-5-32(3)30-13)19(33)16(10)20(34)15(9)22(36)26(11,40)23(37)17(21(18)35)24(28)38/h4-5,8-9,11,18,33-34,37,40H,6-7H2,1-3H3,(H2,28,38)(H,29,39)/t9-,11-,18-,26-/m0/s1
InChIKeyJXIPOSRDVUZKLM-FEBLPKDSSA-N
XLogP0.09
TPSA208.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide (CID 54741254) is N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)c5ccn(C)n5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is JXIPOSRDVUZKLM-FEBLPKDSSA-N. The full InChI is InChI=1S/C26H26FN5O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(29-25(39)13-4-5-32(3)30-13)19(33)16(10)20(34)15(9)22(36)26(11,40)23(37)17(21(18)35)24(28)38/h4-5,8-9,11,18,33-34,37,40H,6-7H2,1-3H3,(H2,28,38)(H,29,39)/t9-,11-,18-,26-/m0/s1.
What are the key properties of N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide?
N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 555.52 g/mol, XLogP of 0.09, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 54741254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).