N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide

C28H27ClN4O3 — CID 88952684

IUPACN-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
SMILESC=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)c3ccco3)cccc12)N(C)C
InChIInChI=1S/C28H27ClN4O3/c1-5-8-24(33(3)4)21-13-18(2)32-27-20(21)9-6-10-25(27)36-17-22-19(14-30-16-23(22)29)15-31-28(34)26-11-7-12-35-26/h5-14,16H,1,15,17H2,2-4H3,(H,31,34)/b24-8-
InChIKeyPSIYAMUDTDLGTR-GYRAYZOKSA-N
MW503.00 g/mol
LogP5.78
Rot. Bonds9

About N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide (PubChem CID 88952684) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
PubChem CID88952684
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC NameN-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide
SMILESC=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)c3ccco3)cccc12)N(C)C
InChIInChI=1S/C28H27ClN4O3/c1-5-8-24(33(3)4)21-13-18(2)32-27-20(21)9-6-10-25(27)36-17-22-19(14-30-16-23(22)29)15-31-28(34)26-11-7-12-35-26/h5-14,16H,1,15,17H2,2-4H3,(H,31,34)/b24-8-
InChIKeyPSIYAMUDTDLGTR-GYRAYZOKSA-N
XLogP5.78
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide (CID 88952684) is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)c3ccco3)cccc12)N(C)C.
What is the InChIKey of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?
The InChIKey is PSIYAMUDTDLGTR-GYRAYZOKSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-5-8-24(33(3)4)21-13-18(2)32-27-20(21)9-6-10-25(27)36-17-22-19(14-30-16-23(22)29)15-31-28(34)26-11-7-12-35-26/h5-14,16H,1,15,17H2,2-4H3,(H,31,34)/b24-8-.
What are the key properties of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide?
N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide has a molecular weight of 503.00 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 88952684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).