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

C26H27N5O9 — CID 58803921

IUPACN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
SMILESCN(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
InChIInChI=1S/C26H27N5O9/c1-25(39)10-4-5-13(29-24(38)31-7-6-28-9-31)18(32)14(10)19(33)15-11(25)8-12-17(30(2)3)20(34)16(23(27)37)22(36)26(12,40)21(15)35/h4-7,9,11-12,17,32-33,36,39-40H,8H2,1-3H3,(H2,27,37)(H,29,38)/t11-,12-,17-,25+,26-/m0/s1
InChIKeyNNIXSOAPBNGGTC-MCOBEHLASA-N
MW553.53 g/mol
LogP-0.09
Rot. Bonds3

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

N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide (PubChem CID 58803921) has the molecular formula C26H27N5O9 and a molecular weight of 553.53 g/mol. Its IUPAC name is N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
PubChem CID58803921
Molecular FormulaC26H27N5O9
Molecular Weight553.53 g/mol
Exact Mass553.18
IUPAC NameN-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide
SMILESCN(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
InChIInChI=1S/C26H27N5O9/c1-25(39)10-4-5-13(29-24(38)31-7-6-28-9-31)18(32)14(10)19(33)15-11(25)8-12-17(30(2)3)20(34)16(23(27)37)22(36)26(12,40)21(15)35/h4-7,9,11-12,17,32-33,36,39-40H,8H2,1-3H3,(H2,27,37)(H,29,38)/t11-,12-,17-,25+,26-/m0/s1
InChIKeyNNIXSOAPBNGGTC-MCOBEHLASA-N
XLogP-0.09
TPSA228.54 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 5-0.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-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-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide (CID 58803921) is N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-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-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-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-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide is CN(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-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
The InChIKey is NNIXSOAPBNGGTC-MCOBEHLASA-N. The full InChI is InChI=1S/C26H27N5O9/c1-25(39)10-4-5-13(29-24(38)31-7-6-28-9-31)18(32)14(10)19(33)15-11(25)8-12-17(30(2)3)20(34)16(23(27)37)22(36)26(12,40)21(15)35/h4-7,9,11-12,17,32-33,36,39-40H,8H2,1-3H3,(H2,27,37)(H,29,38)/t11-,12-,17-,25+,26-/m0/s1.
What are the key properties of N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide?
N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide has a molecular weight of 553.53 g/mol, XLogP of -0.09, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,5,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydrotetracen-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 58803921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).