3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

C27H29N3O9 — CID 88958204

IUPAC3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
SMILESCN(C)CCCOC(=O)/C=C/c1ccc(N=O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H29N3O9/c1-30(2)8-3-9-39-19(32)7-5-13-4-6-17(29-38)21-16(13)11-14-10-15-12-18(31)22(26(28)36)25(35)27(15,37)24(34)20(14)23(21)33/h4-7,14-15,33,35,37H,3,8-12H2,1-2H3,(H2,28,36)/b7-5+/t14-,15+,27+/m1/s1
InChIKeyRBOYOFNKOVLJAZ-CDSMMSGTSA-N
MW539.54 g/mol
LogP1.62
Rot. Bonds8

About 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (PubChem CID 88958204) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
PubChem CID88958204
Molecular FormulaC27H29N3O9
Molecular Weight539.54 g/mol
Exact Mass539.19
IUPAC Name3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
SMILESCN(C)CCCOC(=O)/C=C/c1ccc(N=O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C27H29N3O9/c1-30(2)8-3-9-39-19(32)7-5-13-4-6-17(29-38)21-16(13)11-14-10-15-12-18(31)22(26(28)36)25(35)27(15,37)24(34)20(14)23(21)33/h4-7,14-15,33,35,37H,3,8-12H2,1-2H3,(H2,28,36)/b7-5+/t14-,15+,27+/m1/s1
InChIKeyRBOYOFNKOVLJAZ-CDSMMSGTSA-N
XLogP1.62
TPSA196.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.54
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl (E)-3-[9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
CID 54723001
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958214
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505490
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,12aR)-7-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 121481753
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722301
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647605
(12aR)-7-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653953
(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 148898208

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The IUPAC name of 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (CID 88958204) is 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.
What is the SMILES notation for 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The canonical SMILES for 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is CN(C)CCCOC(=O)/C=C/c1ccc(N=O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
The InChIKey is RBOYOFNKOVLJAZ-CDSMMSGTSA-N. The full InChI is InChI=1S/C27H29N3O9/c1-30(2)8-3-9-39-19(32)7-5-13-4-6-17(29-38)21-16(13)11-14-10-15-12-18(31)22(26(28)36)25(35)27(15,37)24(34)20(14)23(21)33/h4-7,14-15,33,35,37H,3,8-12H2,1-2H3,(H2,28,36)/b7-5+/t14-,15+,27+/m1/s1.
What are the key properties of 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?
3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate has a molecular weight of 539.54 g/mol, XLogP of 1.62, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl (E)-3-[(6aR,10aS,11aR)-8-carbamoyl-5,6a,7-trihydroxy-4-nitroso-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is sourced from PubChem (CID 88958204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).