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

C32H37N5O8 — CID 54728614

IUPAC(4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)cc1
InChIInChI=1S/C32H37N5O8/c1-35(2)16-9-7-14(8-10-16)31(44)34-19-13-20(36(3)4)17-11-15-12-18-24(37(5)6)27(40)23(30(33)43)29(42)32(18,45)28(41)21(15)26(39)22(17)25(19)38/h7-10,13,15,18,24,38-39,42,45H,11-12H2,1-6H3,(H2,33,43)(H,34,44)/t15?,18?,24-,32-/m0/s1
InChIKeyOHUXOKLORSENHT-CTSGYULQSA-N
MW619.68 g/mol
LogP1.35
Rot. Bonds6

About (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54728614) has the molecular formula C32H37N5O8 and a molecular weight of 619.68 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54728614
Molecular FormulaC32H37N5O8
Molecular Weight619.68 g/mol
Exact Mass619.26
IUPAC Name(4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)cc1
InChIInChI=1S/C32H37N5O8/c1-35(2)16-9-7-14(8-10-16)31(44)34-19-13-20(36(3)4)17-11-15-12-18-24(37(5)6)27(40)23(30(33)43)29(42)32(18,45)28(41)21(15)26(39)22(17)25(19)38/h7-10,13,15,18,24,38-39,42,45H,11-12H2,1-6H3,(H2,33,43)(H,34,44)/t15?,18?,24-,32-/m0/s1
InChIKeyOHUXOKLORSENHT-CTSGYULQSA-N
XLogP1.35
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 51.35
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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54728614) is (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-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)benzoyl]amino]-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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1ccc(C(=O)Nc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C4CC2C3)cc1.
What is the InChIKey of (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is OHUXOKLORSENHT-CTSGYULQSA-N. The full InChI is InChI=1S/C32H37N5O8/c1-35(2)16-9-7-14(8-10-16)31(44)34-19-13-20(36(3)4)17-11-15-12-18-24(37(5)6)27(40)23(30(33)43)29(42)32(18,45)28(41)21(15)26(39)22(17)25(19)38/h7-10,13,15,18,24,38-39,42,45H,11-12H2,1-6H3,(H2,33,43)(H,34,44)/t15?,18?,24-,32-/m0/s1.
What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 619.68 g/mol, XLogP of 1.35, 6 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)benzoyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54728614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).