CID 155742906

C24H23N6O4Y- — CID 155742906

IUPAC—
SMILESCOc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CC(CCC(=O)c4ccccc4)C3)c12.[H][H].[Y]
InChIInChI=1S/C24H21N6O4.Y.H2/c1-34-19-10-27-23(30-14-25-13-28-30)21-20(19)17(9-26-21)22(32)24(33)29-11-15(12-29)7-8-18(31)16-5-3-2-4-6-16;;/h2-6,9-10,14-15,26H,7-8,11-12H2,1H3;;1H/q-1;;
InChIKeyYVAPHKOHXVSKPD-UHFFFAOYSA-N
MW548.39 g/mol
LogP2.50
Rot. Bonds8

About CID 155742906

CID 155742906 (PubChem CID 155742906) has the molecular formula C24H23N6O4Y- and a molecular weight of 548.39 g/mol.

Molecular Properties

Compound NameCID 155742906
PubChem CID155742906
Molecular FormulaC24H23N6O4Y-
Molecular Weight548.39 g/mol
Exact Mass548.08
IUPAC Name—
SMILESCOc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CC(CCC(=O)c4ccccc4)C3)c12.[H][H].[Y]
InChIInChI=1S/C24H21N6O4.Y.H2/c1-34-19-10-27-23(30-14-25-13-28-30)21-20(19)17(9-26-21)22(32)24(33)29-11-15(12-29)7-8-18(31)16-5-3-2-4-6-16;;/h2-6,9-10,14-15,26H,7-8,11-12H2,1H3;;1H/q-1;;
InChIKeyYVAPHKOHXVSKPD-UHFFFAOYSA-N
XLogP2.50
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

CID 167407516
CID 167407516
3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid
CID 67478551
1-(4-benzoyl-3-methylpiperazin-1-yl)-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 67478528
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958865
1-(1-benzoyl-1,6-diazaspiro[2.5]octan-6-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;molecular hydrogen
CID 144823910
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[4-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958774
2-[2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 71289947
1-(4-hydroxy-8-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 44555788
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958866
1-(4-benzoylpiperazin-1-yl)-2-[7-[3-[4-(fluoromethyl)phenyl]pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 71026028
1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylcyclopropyl)piperazin-1-yl]ethane-1,2-dione
CID 86274793
1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(3-phenyl-5,6,8,8a-tetrahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethane-1,2-dione
CID 90048486

Frequently Asked Questions

What is the IUPAC name of CID 155742906?
The IUPAC name of CID 155742906 (CID 155742906) is not available.
What is the SMILES notation for CID 155742906?
The canonical SMILES for CID 155742906 is COc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CC(CCC(=O)c4ccccc4)C3)c12.[H][H].[Y].
What is the InChIKey of CID 155742906?
The InChIKey is YVAPHKOHXVSKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N6O4.Y.H2/c1-34-19-10-27-23(30-14-25-13-28-30)21-20(19)17(9-26-21)22(32)24(33)29-11-15(12-29)7-8-18(31)16-5-3-2-4-6-16;;/h2-6,9-10,14-15,26H,7-8,11-12H2,1H3;;1H/q-1;;.
What are the key properties of CID 155742906?
CID 155742906 has a molecular weight of 548.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155742906 is sourced from PubChem (CID 155742906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).