(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide

C21H21N3O7 — CID 89021052

IUPAC(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4N[C@]34C[C@@H]12
InChIInChI=1S/C21H21N3O7/c1-24(2)13-8-6-20-12(14(26)10-7(16(20)23-20)4-3-5-9(10)25)18(29)21(8,31)17(28)11(15(13)27)19(22)30/h3-5,8,13,16,23,25-26,28,31H,6H2,1-2H3,(H2,22,30)/t8-,13-,16-,20+,21+/m0/s1
InChIKeyRTDVKDKLPGPKBO-MXZFYDPXSA-N
MW427.41 g/mol
LogP-0.81
Rot. Bonds2

About (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide

(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide (PubChem CID 89021052) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide.

Molecular Properties

Compound Name(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide
PubChem CID89021052
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4N[C@]34C[C@@H]12
InChIInChI=1S/C21H21N3O7/c1-24(2)13-8-6-20-12(14(26)10-7(16(20)23-20)4-3-5-9(10)25)18(29)21(8,31)17(28)11(15(13)27)19(22)30/h3-5,8,13,16,23,25-26,28,31H,6H2,1-2H3,(H2,22,30)/t8-,13-,16-,20+,21+/m0/s1
InChIKeyRTDVKDKLPGPKBO-MXZFYDPXSA-N
XLogP-0.81
TPSA183.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide 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 (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide?
The IUPAC name of (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide (CID 89021052) is (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide.
What is the SMILES notation for (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide?
The canonical SMILES for (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H]4N[C@]34C[C@@H]12.
What is the InChIKey of (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide?
The InChIKey is RTDVKDKLPGPKBO-MXZFYDPXSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-24(2)13-8-6-20-12(14(26)10-7(16(20)23-20)4-3-5-9(10)25)18(29)21(8,31)17(28)11(15(13)27)19(22)30/h3-5,8,13,16,23,25-26,28,31H,6H2,1-2H3,(H2,22,30)/t8-,13-,16-,20+,21+/m0/s1.
What are the key properties of (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide?
(1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide has a molecular weight of 427.41 g/mol, XLogP of -0.81, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,13R,17S,18S)-17-(dimethylamino)-8,10,13,14-tetrahydroxy-12,16-dioxo-2-azapentacyclo[9.8.0.01,3.04,9.013,18]nonadeca-4(9),5,7,10,14-pentaene-15-carboxamide is sourced from PubChem (CID 89021052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).