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

C29H33N3O7 — CID 54734150

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCN(C)Cc1ccc2cc3c(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/C29H33N3O7/c1-5-32(4)12-13-6-7-14-9-15-10-16-11-18-22(31(2)3)25(35)21(28(30)38)27(37)29(18,39)26(36)20(16)24(34)19(15)23(33)17(14)8-13/h6-9,16,18,22,33-34,37,39H,5,10-12H2,1-4H3,(H2,30,38)/t16-,18-,22-,29-/m0/s1
InChIKeyZVKGALASONXZPG-VNZKZBMGSA-N
MW535.60 g/mol
LogP1.57
Rot. Bonds5

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734150) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734150
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCCN(C)Cc1ccc2cc3c(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/C29H33N3O7/c1-5-32(4)12-13-6-7-14-9-15-10-16-11-18-22(31(2)3)25(35)21(28(30)38)27(37)29(18,39)26(36)20(16)24(34)19(15)23(33)17(14)8-13/h6-9,16,18,22,33-34,37,39H,5,10-12H2,1-4H3,(H2,30,38)/t16-,18-,22-,29-/m0/s1
InChIKeyZVKGALASONXZPG-VNZKZBMGSA-N
XLogP1.57
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 51.57
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)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734150) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-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-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CCN(C)Cc1ccc2cc3c(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-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is ZVKGALASONXZPG-VNZKZBMGSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-5-32(4)12-13-6-7-14-9-15-10-16-11-18-22(31(2)3)25(35)21(28(30)38)27(37)29(18,39)26(36)20(16)24(34)19(15)23(33)17(14)8-13/h6-9,16,18,22,33-34,37,39H,5,10-12H2,1-4H3,(H2,30,38)/t16-,18-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 1.57, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-10-[[ethyl(methyl)amino]methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).