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]pyridine-3-carboxamide

C27H25FN4O8 — CID 56950148

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]pyridine-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)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN4O8/c1-32(2)19-13-7-11-6-12-14(28)8-15(31-26(39)10-4-3-5-30-9-10)20(33)17(12)21(34)16(11)23(36)27(13,40)24(37)18(22(19)35)25(29)38/h3-5,8-9,11,13,19,33-34,37,40H,6-7H2,1-2H3,(H2,29,38)(H,31,39)/t11-,13-,19-,27-/m0/s1
InChIKeyLPKYQKPWGBOQMW-KYIIBYDESA-N
MW552.52 g/mol
LogP0.75
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]pyridine-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]pyridine-3-carboxamide (PubChem CID 56950148) has the molecular formula C27H25FN4O8 and a molecular weight of 552.52 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]pyridine-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]pyridine-3-carboxamide
PubChem CID56950148
Molecular FormulaC27H25FN4O8
Molecular Weight552.52 g/mol
Exact Mass552.17
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]pyridine-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)c5cccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H25FN4O8/c1-32(2)19-13-7-11-6-12-14(28)8-15(31-26(39)10-4-3-5-30-9-10)20(33)17(12)21(34)16(11)23(36)27(13,40)24(37)18(22(19)35)25(29)38/h3-5,8-9,11,13,19,33-34,37,40H,6-7H2,1-2H3,(H2,29,38)(H,31,39)/t11-,13-,19-,27-/m0/s1
InChIKeyLPKYQKPWGBOQMW-KYIIBYDESA-N
XLogP0.75
TPSA203.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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]pyridine-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]pyridine-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]pyridine-3-carboxamide (CID 56950148) 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]pyridine-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]pyridine-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]pyridine-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)c5cccnc5)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]pyridine-3-carboxamide?
The InChIKey is LPKYQKPWGBOQMW-KYIIBYDESA-N. The full InChI is InChI=1S/C27H25FN4O8/c1-32(2)19-13-7-11-6-12-14(28)8-15(31-26(39)10-4-3-5-30-9-10)20(33)17(12)21(34)16(11)23(36)27(13,40)24(37)18(22(19)35)25(29)38/h3-5,8-9,11,13,19,33-34,37,40H,6-7H2,1-2H3,(H2,29,38)(H,31,39)/t11-,13-,19-,27-/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]pyridine-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]pyridine-3-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 0.75, 4 rotatable bonds, 6 hydrogen bond donors, and 10 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]pyridine-3-carboxamide is sourced from PubChem (CID 56950148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).