(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H29FN4O8 — CID 56950835

IUPAC(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H29FN4O8/c1-34(2)22-15-9-12-8-14-16(30)10-17(33-18(35)11-32-13-6-4-3-5-7-13)23(36)20(14)24(37)19(12)26(39)29(15,42)27(40)21(25(22)38)28(31)41/h3-7,10,12,15,22,32,36-37,40,42H,8-9,11H2,1-2H3,(H2,31,41)(H,33,35)/t12-,15-,22-,29-/m0/s1
InChIKeyMBPNDIZJKYVPAO-YWSXFQQKSA-N
MW580.57 g/mol
LogP1.15
Rot. Bonds6

About (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56950835) has the molecular formula C29H29FN4O8 and a molecular weight of 580.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56950835
Molecular FormulaC29H29FN4O8
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H29FN4O8/c1-34(2)22-15-9-12-8-14-16(30)10-17(33-18(35)11-32-13-6-4-3-5-7-13)23(36)20(14)24(37)19(12)26(39)29(15,42)27(40)21(25(22)38)28(31)41/h3-7,10,12,15,22,32,36-37,40,42H,8-9,11H2,1-2H3,(H2,31,41)(H,33,35)/t12-,15-,22-,29-/m0/s1
InChIKeyMBPNDIZJKYVPAO-YWSXFQQKSA-N
XLogP1.15
TPSA202.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-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 (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56950835) is (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-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(O)c(NC(=O)CNc5ccccc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MBPNDIZJKYVPAO-YWSXFQQKSA-N. The full InChI is InChI=1S/C29H29FN4O8/c1-34(2)22-15-9-12-8-14-16(30)10-17(33-18(35)11-32-13-6-4-3-5-7-13)23(36)20(14)24(37)19(12)26(39)29(15,42)27(40)21(25(22)38)28(31)41/h3-7,10,12,15,22,32,36-37,40,42H,8-9,11H2,1-2H3,(H2,31,41)(H,33,35)/t12-,15-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 580.57 g/mol, XLogP of 1.15, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-9-[(2-anilinoacetyl)amino]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56950835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).