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

C30H33N3O7 — CID 54733785

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-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(cc5ccc(CN6CCCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O7/c1-32(2)23-19-12-17-11-16-10-15-6-5-14(13-33-7-3-4-8-33)9-18(15)24(34)20(16)25(35)21(17)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h5-6,9-10,17,19,23,34-35,38,40H,3-4,7-8,11-13H2,1-2H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1
InChIKeyUNBUCMTZIWSNPU-FVJNVVATSA-N
MW547.61 g/mol
LogP1.71
Rot. Bonds4

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54733785) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54733785
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-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(cc5ccc(CN6CCCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O7/c1-32(2)23-19-12-17-11-16-10-15-6-5-14(13-33-7-3-4-8-33)9-18(15)24(34)20(16)25(35)21(17)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h5-6,9-10,17,19,23,34-35,38,40H,3-4,7-8,11-13H2,1-2H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1
InChIKeyUNBUCMTZIWSNPU-FVJNVVATSA-N
XLogP1.71
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 51.71
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)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-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)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54733785) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-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(cc5ccc(CN6CCCC6)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is UNBUCMTZIWSNPU-FVJNVVATSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-32(2)23-19-12-17-11-16-10-15-6-5-14(13-33-7-3-4-8-33)9-18(15)24(34)20(16)25(35)21(17)27(37)30(19,40)28(38)22(26(23)36)29(31)39/h5-6,9-10,17,19,23,34-35,38,40H,3-4,7-8,11-13H2,1-2H3,(H2,31,39)/t17-,19-,23-,30-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.71, 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)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(pyrrolidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).