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

C29H36N4O9 — CID 91241735

IUPACN-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
SMILESCCc1cc(CNC(=O)N2CCOCC2)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2
InChIInChI=1S/C29H36N4O9/c1-4-13-9-15(12-31-28(40)33-5-7-42-8-6-33)16-10-14-11-17-21(32(2)3)24(36)20(27(30)39)26(38)29(17,41)25(37)18(14)23(35)19(16)22(13)34/h9,14,17-18,20-21,34,41H,4-8,10-12H2,1-3H3,(H2,30,39)(H,31,40)/t14-,17-,18?,20?,21-,29-/m1/s1
InChIKeyMIDWFBKCQXIPOS-DNMQLQKRSA-N
MW584.63 g/mol
LogP-1.03
Rot. Bonds5

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

N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide (PubChem CID 91241735) has the molecular formula C29H36N4O9 and a molecular weight of 584.63 g/mol. Its IUPAC name is N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
PubChem CID91241735
Molecular FormulaC29H36N4O9
Molecular Weight584.63 g/mol
Exact Mass584.25
IUPAC NameN-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide
SMILESCCc1cc(CNC(=O)N2CCOCC2)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2
InChIInChI=1S/C29H36N4O9/c1-4-13-9-15(12-31-28(40)33-5-7-42-8-6-33)16-10-14-11-17-21(32(2)3)24(36)20(27(30)39)26(38)29(17,41)25(37)18(14)23(35)19(16)22(13)34/h9,14,17-18,20-21,34,41H,4-8,10-12H2,1-3H3,(H2,30,39)(H,31,40)/t14-,17-,18?,20?,21-,29-/m1/s1
InChIKeyMIDWFBKCQXIPOS-DNMQLQKRSA-N
XLogP-1.03
TPSA196.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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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4-(dimethylamino)-7,9-bis[(1,3-dioxoisoindol-2-yl)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85333534
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-(furan-3-yl)-10,12a-dihydroxy-9-(morpholin-4-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91260560
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91341877
(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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CID 91603241
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
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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-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide (CID 91241735) is N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide is CCc1cc(CNC(=O)N2CCOCC2)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3C[C@H]1C2.
What is the InChIKey of N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
The InChIKey is MIDWFBKCQXIPOS-DNMQLQKRSA-N. The full InChI is InChI=1S/C29H36N4O9/c1-4-13-9-15(12-31-28(40)33-5-7-42-8-6-33)16-10-14-11-17-21(32(2)3)24(36)20(27(30)39)26(38)29(17,41)25(37)18(14)23(35)19(16)22(13)34/h9,14,17-18,20-21,34,41H,4-8,10-12H2,1-3H3,(H2,30,39)(H,31,40)/t14-,17-,18?,20?,21-,29-/m1/s1.
What are the key properties of N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methyl]morpholine-4-carboxamide?
N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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 584.63 g/mol, XLogP of -1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-3-ethyl-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 91241735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).