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

C31H35N3O7 — CID 54734151

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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(CN6CCCCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C31H35N3O7/c1-33(2)24-20-13-18-12-17-11-16-7-6-15(14-34-8-4-3-5-9-34)10-19(16)25(35)21(17)26(36)22(18)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6-7,10-11,18,20,24,35-36,39,41H,3-5,8-9,12-14H2,1-2H3,(H2,32,40)/t18-,20-,24-,31-/m0/s1
InChIKeySURRIAMWLUXNJB-YSZMQTSISA-N
MW561.64 g/mol
LogP2.10
Rot. Bonds4

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54734151) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54734151
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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(CN6CCCCC6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C31H35N3O7/c1-33(2)24-20-13-18-12-17-11-16-7-6-15(14-34-8-4-3-5-9-34)10-19(16)25(35)21(17)26(36)22(18)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6-7,10-11,18,20,24,35-36,39,41H,3-5,8-9,12-14H2,1-2H3,(H2,32,40)/t18-,20-,24-,31-/m0/s1
InChIKeySURRIAMWLUXNJB-YSZMQTSISA-N
XLogP2.10
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 52.10
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-(piperidin-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-(piperidin-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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54734151) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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-(piperidin-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-(piperidin-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(CN6CCCCC6)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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is SURRIAMWLUXNJB-YSZMQTSISA-N. The full InChI is InChI=1S/C31H35N3O7/c1-33(2)24-20-13-18-12-17-11-16-7-6-15(14-34-8-4-3-5-9-34)10-19(16)25(35)21(17)26(36)22(18)28(38)31(20,41)29(39)23(27(24)37)30(32)40/h6-7,10-11,18,20,24,35-36,39,41H,3-5,8-9,12-14H2,1-2H3,(H2,32,40)/t18-,20-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-(piperidin-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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of 2.10, 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-(piperidin-1-ylmethyl)-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54734151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).