(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C29H30FN3O7 — CID 54734165

IUPAC(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(F)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C29H30FN3O7/c1-32(2)22-17-10-13-9-16-19(23(34)15-8-12(11-33-6-3-7-33)4-5-14(15)21(16)30)24(35)18(13)26(37)29(17,40)27(38)20(25(22)36)28(31)39/h4-5,8,13,17,22,34-35,38,40H,3,6-7,9-11H2,1-2H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1
InChIKeyCNWNYMSLWVOCRV-PYDSOPTGSA-N
MW551.57 g/mol
LogP1.46
Rot. Bonds4

About (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734165) has the molecular formula C29H30FN3O7 and a molecular weight of 551.57 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734165
Molecular FormulaC29H30FN3O7
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(F)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C29H30FN3O7/c1-32(2)22-17-10-13-9-16-19(23(34)15-8-12(11-33-6-3-7-33)4-5-14(15)21(16)30)24(35)18(13)26(37)29(17,40)27(38)20(25(22)36)28(31)39/h4-5,8,13,17,22,34-35,38,40H,3,6-7,9-11H2,1-2H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1
InChIKeyCNWNYMSLWVOCRV-PYDSOPTGSA-N
XLogP1.46
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734165) is (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(F)c5ccc(CN6CCC6)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is CNWNYMSLWVOCRV-PYDSOPTGSA-N. The full InChI is InChI=1S/C29H30FN3O7/c1-32(2)22-17-10-13-9-16-19(23(34)15-8-12(11-33-6-3-7-33)4-5-14(15)21(16)30)24(35)18(13)26(37)29(17,40)27(38)20(25(22)36)28(31)39/h4-5,8,13,17,22,34-35,38,40H,3,6-7,9-11H2,1-2H3,(H2,31,39)/t13-,17-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 1.46, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-(azetidin-1-ylmethyl)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).