(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C26H25FN4O7 — CID 59725490

IUPAC(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(-c5ccc(F)nc5)c(N)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25FN4O7/c1-31(2)19-13-7-11-5-10-6-12(9-3-4-14(27)30-8-9)18(28)21(33)15(10)20(32)16(11)23(35)26(13,38)24(36)17(22(19)34)25(29)37/h3-4,6,8,11,13,19,32-33,36,38H,5,7,28H2,1-2H3,(H2,29,37)/t11-,13-,19-,26-/m0/s1
InChIKeyNLVCRRRZJNKIDQ-CQYRGEEPSA-N
MW524.51 g/mol
LogP0.75
Rot. Bonds3

About (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59725490) has the molecular formula C26H25FN4O7 and a molecular weight of 524.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59725490
Molecular FormulaC26H25FN4O7
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(-c5ccc(F)nc5)c(N)c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C26H25FN4O7/c1-31(2)19-13-7-11-5-10-6-12(9-3-4-14(27)30-8-9)18(28)21(33)15(10)20(32)16(11)23(35)26(13,38)24(36)17(22(19)34)25(29)37/h3-4,6,8,11,13,19,32-33,36,38H,5,7,28H2,1-2H3,(H2,29,37)/t11-,13-,19-,26-/m0/s1
InChIKeyNLVCRRRZJNKIDQ-CQYRGEEPSA-N
XLogP0.75
TPSA200.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59725490) is (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc(-c5ccc(F)nc5)c(N)c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NLVCRRRZJNKIDQ-CQYRGEEPSA-N. The full InChI is InChI=1S/C26H25FN4O7/c1-31(2)19-13-7-11-5-10-6-12(9-3-4-14(27)30-8-9)18(28)21(33)15(10)20(32)16(11)23(35)26(13,38)24(36)17(22(19)34)25(29)37/h3-4,6,8,11,13,19,32-33,36,38H,5,7,28H2,1-2H3,(H2,29,37)/t11-,13-,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 0.75, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-amino-4-(dimethylamino)-8-(6-fluoro-3-pyridinyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59725490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).