(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H39N5O8 — CID 54728615

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CCCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C29H39N5O8/c1-32(2)9-7-8-18(35)31-16-12-17(33(3)4)14-10-13-11-15-22(34(5)6)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h12-13,15,22,36-37,40,42H,7-11H2,1-6H3,(H2,30,41)(H,31,35)/t13?,15?,22-,29-/m0/s1
InChIKeyPPEFKZLNQIWZCX-MELQAVIYSA-N
MW585.66 g/mol
LogP0.31
Rot. Bonds8

About (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54728615) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54728615
Molecular FormulaC29H39N5O8
Molecular Weight585.66 g/mol
Exact Mass585.28
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)CCCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C29H39N5O8/c1-32(2)9-7-8-18(35)31-16-12-17(33(3)4)14-10-13-11-15-22(34(5)6)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h12-13,15,22,36-37,40,42H,7-11H2,1-6H3,(H2,30,41)(H,31,35)/t13?,15?,22-,29-/m0/s1
InChIKeyPPEFKZLNQIWZCX-MELQAVIYSA-N
XLogP0.31
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 50.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54728615) is (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CCCC(=O)Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is PPEFKZLNQIWZCX-MELQAVIYSA-N. The full InChI is InChI=1S/C29H39N5O8/c1-32(2)9-7-8-18(35)31-16-12-17(33(3)4)14-10-13-11-15-22(34(5)6)25(38)21(28(30)41)27(40)29(15,42)26(39)19(13)24(37)20(14)23(16)36/h12-13,15,22,36-37,40,42H,7-11H2,1-6H3,(H2,30,41)(H,31,35)/t13?,15?,22-,29-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-4,7-bis(dimethylamino)-9-[4-(dimethylamino)butanoylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54728615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).