N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide

C28H31N5O9 — CID 54719252

IUPACN-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,20,34-35,38,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40)
InChIKeyZERDJUJWWSFOAS-UHFFFAOYSA-N
MW581.58 g/mol
LogP-0.05
Rot. Bonds6

About N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide

N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 54719252) has the molecular formula C28H31N5O9 and a molecular weight of 581.58 g/mol. Its IUPAC name is N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
PubChem CID54719252
Molecular FormulaC28H31N5O9
Molecular Weight581.58 g/mol
Exact Mass581.21
IUPAC NameN-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide
SMILESCN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,20,34-35,38,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40)
InChIKeyZERDJUJWWSFOAS-UHFFFAOYSA-N
XLogP-0.05
TPSA219.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide (CID 54719252) is N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide is CN(C)c1cc(CNC(=O)c2ccno2)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.
What is the InChIKey of N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ZERDJUJWWSFOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O9/c1-32(2)15-9-12(10-30-27(40)16-5-6-31-42-16)21(34)18-13(15)7-11-8-14-20(33(3)4)23(36)19(26(29)39)25(38)28(14,41)24(37)17(11)22(18)35/h5-6,9,11,14,20,34-35,38,41H,7-8,10H2,1-4H3,(H2,29,39)(H,30,40).
What are the key properties of N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide?
N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 581.58 g/mol, XLogP of -0.05, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 54719252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).