CID 167407516

C28H27N7O3Y-2 — CID 167407516

IUPAC—
SMILESCOc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.C[CH-]C.[Y]
InChIInChI=1S/C25H20N7O3.C3H7.Y/c1-35-20-13-29-24(32-15-27-14-30-32)22-21(20)19(12-28-22)23(33)25(34)31-9-7-17(8-10-31)18(11-26)16-5-3-2-4-6-16;1-3-2;/h2-6,12-13,15,28H,7-10H2,1H3;3H,1-2H3;/q2*-1;
InChIKeyLASDQPRTAOJNOL-UHFFFAOYSA-N
MW598.48 g/mol
LogP3.96
Rot. Bonds5

About CID 167407516

CID 167407516 (PubChem CID 167407516) has the molecular formula C28H27N7O3Y-2 and a molecular weight of 598.48 g/mol.

Molecular Properties

Compound NameCID 167407516
PubChem CID167407516
Molecular FormulaC28H27N7O3Y-2
Molecular Weight598.48 g/mol
Exact Mass598.12
IUPAC Name—
SMILESCOc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.C[CH-]C.[Y]
InChIInChI=1S/C25H20N7O3.C3H7.Y/c1-35-20-13-29-24(32-15-27-14-30-32)22-21(20)19(12-28-22)23(33)25(34)31-9-7-17(8-10-31)18(11-26)16-5-3-2-4-6-16;1-3-2;/h2-6,12-13,15,28H,7-10H2,1H3;3H,1-2H3;/q2*-1;
InChIKeyLASDQPRTAOJNOL-UHFFFAOYSA-N
XLogP3.96
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[4-methoxy-7-[3-[[1-(methylamino)-3-oxopropan-2-yl]oxymethyl]-1,2,4-triazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 155396824
CID 155742906
CID 155742906
1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[(3S,5S)-5-(hydroxymethyl)-1-propylpyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 164540754
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(1,3-diphenylprop-2-ynylidene)piperidin-1-yl]ethane-1,2-dione
CID 5279926
2-[1-[3-[7-(2-aminopyrimidin-5-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-3-oxoprop-1-en-2-yl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 142894806
4-[[1-[2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-phenylmethyl]benzonitrile
CID 5279868
2-[1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile
CID 5279908
1-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279945
1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-[3-[[1-hydroxy-2-(hydroxymethyl)-3-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]propan-2-yl]amino]propyl]-1,2,4-triazole-3-carboxamide
CID 164540739
2-[1-[2-[4-methoxy-7-(2-methylsulfonylpyrimidin-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-pyridin-2-ylacetonitrile
CID 10482863
1-[4-[[3-(hydroxymethyl)phenyl]-phenylmethylidene]piperidin-1-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;methane
CID 160515526
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methoxyphenyl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
CID 5279874

Frequently Asked Questions

What is the IUPAC name of CID 167407516?
The IUPAC name of CID 167407516 (CID 167407516) is not available.
What is the SMILES notation for CID 167407516?
The canonical SMILES for CID 167407516 is COc1cnc(-n2cn[c-]n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.C[CH-]C.[Y].
What is the InChIKey of CID 167407516?
The InChIKey is LASDQPRTAOJNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N7O3.C3H7.Y/c1-35-20-13-29-24(32-15-27-14-30-32)22-21(20)19(12-28-22)23(33)25(34)31-9-7-17(8-10-31)18(11-26)16-5-3-2-4-6-16;1-3-2;/h2-6,12-13,15,28H,7-10H2,1H3;3H,1-2H3;/q2*-1;.
What are the key properties of CID 167407516?
CID 167407516 has a molecular weight of 598.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167407516 is sourced from PubChem (CID 167407516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).