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

C28H30FN3O7 — CID 54734162

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCNCc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H30FN3O7/c1-4-31-10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(2)3)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,31,33-34,37,39H,4,8-10H2,1-3H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1
InChIKeyKZDDYXNLROAIQW-IVQLTOCRSA-N
MW539.56 g/mol
LogP1.37
Rot. Bonds5

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734162) has the molecular formula C28H30FN3O7 and a molecular weight of 539.56 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-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)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734162
Molecular FormulaC28H30FN3O7
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCNCc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H30FN3O7/c1-4-31-10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(2)3)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,31,33-34,37,39H,4,8-10H2,1-3H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1
InChIKeyKZDDYXNLROAIQW-IVQLTOCRSA-N
XLogP1.37
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 51.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-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)-4-(dimethylamino)-10-(ethylaminomethyl)-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)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734162) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-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)-4-(dimethylamino)-10-(ethylaminomethyl)-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)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCNCc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is KZDDYXNLROAIQW-IVQLTOCRSA-N. The full InChI is InChI=1S/C28H30FN3O7/c1-4-31-10-11-5-6-13-14(7-11)22(33)18-15(20(13)29)8-12-9-16-21(32(2)3)24(35)19(27(30)38)26(37)28(16,39)25(36)17(12)23(18)34/h5-7,12,16,21,31,33-34,37,39H,4,8-10H2,1-3H3,(H2,30,38)/t12-,16-,21-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 1.37, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-(ethylaminomethyl)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).