ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate

C28H31N5O9 — CID 91277191

IUPACethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)[nH]1
InChIInChI=1S/C28H31N5O9/c1-4-42-26(40)15-10-31-27(32-15)30-9-12-7-16(33(2)3)14-6-11-5-13-8-17(34)20(25(29)39)24(38)28(13,41)23(37)18(11)22(36)19(14)21(12)35/h7,10-11,13,18,20,35,41H,4-6,8-9H2,1-3H3,(H2,29,39)(H2,30,31,32)/t11-,13+,18?,20?,28+/m1/s1
InChIKeyXHSWWYWDOSQOFY-IOIMHGTESA-N
MW581.58 g/mol
LogP-0.10
Rot. Bonds7

About ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate

ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate (PubChem CID 91277191) has the molecular formula C28H31N5O9 and a molecular weight of 581.58 g/mol. Its IUPAC name is ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate
PubChem CID91277191
Molecular FormulaC28H31N5O9
Molecular Weight581.58 g/mol
Exact Mass581.21
IUPAC Nameethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)[nH]1
InChIInChI=1S/C28H31N5O9/c1-4-42-26(40)15-10-31-27(32-15)30-9-12-7-16(33(2)3)14-6-11-5-13-8-17(34)20(25(29)39)24(38)28(13,41)23(37)18(11)22(36)19(14)21(12)35/h7,10-11,13,18,20,35,41H,4-6,8-9H2,1-3H3,(H2,29,39)(H2,30,31,32)/t11-,13+,18?,20?,28+/m1/s1
InChIKeyXHSWWYWDOSQOFY-IOIMHGTESA-N
XLogP-0.10
TPSA222.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.58
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate 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 ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate (CID 91277191) is ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate is CCOC(=O)c1cnc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)[nH]1.
What is the InChIKey of ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?
The InChIKey is XHSWWYWDOSQOFY-IOIMHGTESA-N. The full InChI is InChI=1S/C28H31N5O9/c1-4-42-26(40)15-10-31-27(32-15)30-9-12-7-16(33(2)3)14-6-11-5-13-8-17(34)20(25(29)39)24(38)28(13,41)23(37)18(11)22(36)19(14)21(12)35/h7,10-11,13,18,20,35,41H,4-6,8-9H2,1-3H3,(H2,29,39)(H2,30,31,32)/t11-,13+,18?,20?,28+/m1/s1.
What are the key properties of ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate?
ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate has a molecular weight of 581.58 g/mol, XLogP of -0.10, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 91277191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).