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

C25H24N2O7 — CID 54682214

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-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(cc5ccccc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C25H24N2O7/c1-27(2)18-14-9-12-8-11-7-10-5-3-4-6-13(10)19(28)15(11)20(29)16(12)22(31)25(14,34)23(32)17(21(18)30)24(26)33/h3-7,12,14,18,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t12-,14-,18-,25-/m0/s1
InChIKeyZURMDNZSKVWCHZ-OEAMDNQRSA-N
MW464.47 g/mol
LogP1.12
Rot. Bonds2

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

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54682214) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-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)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54682214
Molecular FormulaC25H24N2O7
Molecular Weight464.47 g/mol
Exact Mass464.16
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-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(cc5ccccc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C25H24N2O7/c1-27(2)18-14-9-12-8-11-7-10-5-3-4-6-13(10)19(28)15(11)20(29)16(12)22(31)25(14,34)23(32)17(21(18)30)24(26)33/h3-7,12,14,18,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t12-,14-,18-,25-/m0/s1
InChIKeyZURMDNZSKVWCHZ-OEAMDNQRSA-N
XLogP1.12
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-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-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-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54682214) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-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)-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)-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(cc5ccccc5c4O)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-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is ZURMDNZSKVWCHZ-OEAMDNQRSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-27(2)18-14-9-12-8-11-7-10-5-3-4-6-13(10)19(28)15(11)20(29)16(12)22(31)25(14,34)23(32)17(21(18)30)24(26)33/h3-7,12,14,18,28-29,32,34H,8-9H2,1-2H3,(H2,26,33)/t12-,14-,18-,25-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 1.12, 2 rotatable bonds, 5 hydrogen bond donors, and 8 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-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54682214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).