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

C30H34FN3O7 — CID 54736265

IUPAC(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34FN3O7/c1-29(2,3)33-11-12-6-7-14-15(8-12)23(35)19-16(21(14)31)9-13-10-17-22(34(4)5)25(37)20(28(32)40)27(39)30(17,41)26(38)18(13)24(19)36/h6-8,13,17,22,33,35-36,39,41H,9-11H2,1-5H3,(H2,32,40)/t13-,17-,22-,30-/m0/s1
InChIKeyFANQKGACUVESOI-OBNYTXPLSA-N
MW567.61 g/mol
LogP2.14
Rot. Bonds4

About (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54736265) has the molecular formula C30H34FN3O7 and a molecular weight of 567.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54736265
Molecular FormulaC30H34FN3O7
Molecular Weight567.61 g/mol
Exact Mass567.24
IUPAC Name(4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H34FN3O7/c1-29(2,3)33-11-12-6-7-14-15(8-12)23(35)19-16(21(14)31)9-13-10-17-22(34(4)5)25(37)20(28(32)40)27(39)30(17,41)26(38)18(13)24(19)36/h6-8,13,17,22,33,35-36,39,41H,9-11H2,1-5H3,(H2,32,40)/t13-,17-,22-,30-/m0/s1
InChIKeyFANQKGACUVESOI-OBNYTXPLSA-N
XLogP2.14
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 52.14
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)-10-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54736265) is (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-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(CNC(C)(C)C)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is FANQKGACUVESOI-OBNYTXPLSA-N. The full InChI is InChI=1S/C30H34FN3O7/c1-29(2,3)33-11-12-6-7-14-15(8-12)23(35)19-16(21(14)31)9-13-10-17-22(34(4)5)25(37)20(28(32)40)27(39)30(17,41)26(38)18(13)24(19)36/h6-8,13,17,22,33,35-36,39,41H,9-11H2,1-5H3,(H2,32,40)/t13-,17-,22-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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-[(tert-butylamino)methyl]-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 567.61 g/mol, XLogP of 2.14, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-10-[(tert-butylamino)methyl]-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 54736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).