N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide

C25H23N5O3S — CID 136743728

IUPACN-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)c1cccs1
InChIInChI=1S/C25H23N5O3S/c31-22-9-3-7-19-17-11-16(13-29(19)22)12-28(14-17)15-30-20-6-2-1-5-18(20)23(25(30)33)26-27-24(32)21-8-4-10-34-21/h1-10,16-17,33H,11-15H2/b27-26+/t16-,17+/m0/s1
InChIKeyRXTRKOCBXVKNFX-YYXBSBLPSA-N
MW473.56 g/mol
LogP4.57
Rot. Bonds4

About N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide

N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide (PubChem CID 136743728) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide
PubChem CID136743728
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)c1cccs1
InChIInChI=1S/C25H23N5O3S/c31-22-9-3-7-19-17-11-16(13-29(19)22)12-28(14-17)15-30-20-6-2-1-5-18(20)23(25(30)33)26-27-24(32)21-8-4-10-34-21/h1-10,16-17,33H,11-15H2/b27-26+/t16-,17+/m0/s1
InChIKeyRXTRKOCBXVKNFX-YYXBSBLPSA-N
XLogP4.57
TPSA92.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide with MolForge

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Related Compounds

2-(2,3-dimethylphenoxy)-N-[2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]iminoacetamide
CID 5184962
N-[5-bromo-2-hydroxy-1-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-phenylacetamide
CID 135899579
N-[5-bromo-2-hydroxy-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
CID 163077733
N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
CID 3776733
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
11-(3-thiophen-2-ylbut-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869566
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
2-[(3S,4S)-3-[2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162807125
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide?
The IUPAC name of N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide (CID 136743728) is N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide is O=C(/N=N/c1c(O)n(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)c1cccs1.
What is the InChIKey of N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide?
The InChIKey is RXTRKOCBXVKNFX-YYXBSBLPSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-22-9-3-7-19-17-11-16(13-29(19)22)12-28(14-17)15-30-20-6-2-1-5-18(20)23(25(30)33)26-27-24(32)21-8-4-10-34-21/h1-10,16-17,33H,11-15H2/b27-26+/t16-,17+/m0/s1.
What are the key properties of N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide?
N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indol-3-yl]iminothiophene-2-carboxamide is sourced from PubChem (CID 136743728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).