N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide

C26H26N6O5 — CID 138496274

IUPACN-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide
SMILESCOCC(C)Oc1cc(NC(=O)c2cccc3cc(CN4CCNCC4=O)c(C=O)nc23)ncc1C#N
InChIInChI=1S/C26H26N6O5/c1-16(15-36-2)37-22-9-23(29-11-19(22)10-27)31-26(35)20-5-3-4-17-8-18(21(14-33)30-25(17)20)13-32-7-6-28-12-24(32)34/h3-5,8-9,11,14,16,28H,6-7,12-13,15H2,1-2H3,(H,29,31,35)
InChIKeyHCWYUCPNPSTDOC-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.91
Rot. Bonds9

About N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide

N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide (PubChem CID 138496274) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide
PubChem CID138496274
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC NameN-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide
SMILESCOCC(C)Oc1cc(NC(=O)c2cccc3cc(CN4CCNCC4=O)c(C=O)nc23)ncc1C#N
InChIInChI=1S/C26H26N6O5/c1-16(15-36-2)37-22-9-23(29-11-19(22)10-27)31-26(35)20-5-3-4-17-8-18(21(14-33)30-25(17)20)13-32-7-6-28-12-24(32)34/h3-5,8-9,11,14,16,28H,6-7,12-13,15H2,1-2H3,(H,29,31,35)
InChIKeyHCWYUCPNPSTDOC-UHFFFAOYSA-N
XLogP1.91
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?
The IUPAC name of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide (CID 138496274) is N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide is COCC(C)Oc1cc(NC(=O)c2cccc3cc(CN4CCNCC4=O)c(C=O)nc23)ncc1C#N.
What is the InChIKey of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?
The InChIKey is HCWYUCPNPSTDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-16(15-36-2)37-22-9-23(29-11-19(22)10-27)31-26(35)20-5-3-4-17-8-18(21(14-33)30-25(17)20)13-32-7-6-28-12-24(32)34/h3-5,8-9,11,14,16,28H,6-7,12-13,15H2,1-2H3,(H,29,31,35).
What are the key properties of N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide?
N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(1-methoxypropan-2-yloxy)-2-pyridinyl]-2-formyl-3-[(2-oxopiperazin-1-yl)methyl]quinoline-8-carboxamide is sourced from PubChem (CID 138496274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).