N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide

C29H33N5O9 — CID 90867638

IUPACN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CC#N)cc(CNC(=O)N5CCOCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H33N5O9/c1-33(2)21-17-11-14-10-16-15(12-32-28(41)34-5-7-43-8-6-34)9-13(3-4-30)22(35)19(16)23(36)18(14)25(38)29(17,42)26(39)20(24(21)37)27(31)40/h9,14,17-18,20-21,35,42H,3,5-8,10-12H2,1-2H3,(H2,31,40)(H,32,41)/t14-,17-,18?,20?,21-,29-/m0/s1
InChIKeyOEDMCLVVEGCVHU-BPHHXXKQSA-N
MW595.61 g/mol
LogP-1.53
Rot. Bonds5

About N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide

N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide (PubChem CID 90867638) has the molecular formula C29H33N5O9 and a molecular weight of 595.61 g/mol. Its IUPAC name is N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
PubChem CID90867638
Molecular FormulaC29H33N5O9
Molecular Weight595.61 g/mol
Exact Mass595.23
IUPAC NameN-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CC#N)cc(CNC(=O)N5CCOCC5)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C29H33N5O9/c1-33(2)21-17-11-14-10-16-15(12-32-28(41)34-5-7-43-8-6-34)9-13(3-4-30)22(35)19(16)23(36)18(14)25(38)29(17,42)26(39)20(24(21)37)27(31)40/h9,14,17-18,20-21,35,42H,3,5-8,10-12H2,1-2H3,(H2,31,40)(H,32,41)/t14-,17-,18?,20?,21-,29-/m0/s1
InChIKeyOEDMCLVVEGCVHU-BPHHXXKQSA-N
XLogP-1.53
TPSA220.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide with MolForge

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Related Compounds

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CID 91603241
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(3,3,3-trifluoropropylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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CID 91415514
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CID 91048990
(4aS,5aR,12aS)-9-[(benzylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91264581

Frequently Asked Questions

What is the IUPAC name of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
The IUPAC name of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide (CID 90867638) is N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(CC#N)cc(CNC(=O)N5CCOCC5)c4C[C@H]3C[C@@H]12.
What is the InChIKey of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
The InChIKey is OEDMCLVVEGCVHU-BPHHXXKQSA-N. The full InChI is InChI=1S/C29H33N5O9/c1-33(2)21-17-11-14-10-16-15(12-32-28(41)34-5-7-43-8-6-34)9-13(3-4-30)22(35)19(16)23(36)18(14)25(38)29(17,42)26(39)20(24(21)37)27(31)40/h9,14,17-18,20-21,35,42H,3,5-8,10-12H2,1-2H3,(H2,31,40)(H,32,41)/t14-,17-,18?,20?,21-,29-/m0/s1.
What are the key properties of N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide has a molecular weight of 595.61 g/mol, XLogP of -1.53, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aS,10S,10aS,11aR)-8-carbamoyl-3-(cyanomethyl)-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 90867638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).