N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide

C25H24N4O9 — CID 59063887

IUPACN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C25H24N4O9/c1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29/h3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36)/t9-,11-,12-,24+,25-/m0/s1
InChIKeyHFSWNBWFXWSOIK-JANNQBROSA-N
MW524.49 g/mol
LogP0.61
Rot. Bonds2

About N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide

N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide (PubChem CID 59063887) has the molecular formula C25H24N4O9 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
PubChem CID59063887
Molecular FormulaC25H24N4O9
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC NameN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
SMILESC[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C25H24N4O9/c1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29/h3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36)/t9-,11-,12-,24+,25-/m0/s1
InChIKeyHFSWNBWFXWSOIK-JANNQBROSA-N
XLogP0.61
TPSA225.30 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 50.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
The IUPAC name of N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide (CID 59063887) is N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide is C[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(NC(=O)n5ccnc5)c4O)[C@@](C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
The InChIKey is HFSWNBWFXWSOIK-JANNQBROSA-N. The full InChI is InChI=1S/C25H24N4O9/c1-9-11-7-12-15(20(33)25(11,38)21(34)16(17(9)30)22(26)35)19(32)14-10(24(12,2)37)3-4-13(18(14)31)28-23(36)29-6-5-27-8-29/h3-6,8-9,11-12,31-32,34,37-38H,7H2,1-2H3,(H2,26,35)(H,28,36)/t9-,11-,12-,24+,25-/m0/s1.
What are the key properties of N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide has a molecular weight of 524.49 g/mol, XLogP of 0.61, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-1,5,10,10a,12-pentahydroxy-5,7-dimethyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 59063887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).