pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate

C37H46N5O4+ — CID 91347087

IUPACpentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate
SMILESCCCCCOC(=O)NC1CC[N+](C)(c2cc(-c3ccc(OC)c(OC)c3)nc(C=Cc3nc4ccccc4c(C)c3CC)n2)C1
InChIInChI=1S/C37H45N5O4/c1-7-9-12-21-46-37(43)38-27-19-20-42(4,24-27)36-23-32(26-15-17-33(44-5)34(22-26)45-6)40-35(41-36)18-16-31-28(8-2)25(3)29-13-10-11-14-30(29)39-31/h10-11,13-18,22-23,27H,7-9,12,19-21,24H2,1-6H3/p+1
InChIKeyGDGVZZFUFKHHDX-UHFFFAOYSA-O
MW624.81 g/mol
LogP7.38
Rot. Bonds12

About pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate

pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate (PubChem CID 91347087) has the molecular formula C37H46N5O4+ and a molecular weight of 624.81 g/mol. Its IUPAC name is pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate.

Molecular Properties

Compound Namepentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate
PubChem CID91347087
Molecular FormulaC37H46N5O4+
Molecular Weight624.81 g/mol
Exact Mass624.35
IUPAC Namepentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate
SMILESCCCCCOC(=O)NC1CC[N+](C)(c2cc(-c3ccc(OC)c(OC)c3)nc(C=Cc3nc4ccccc4c(C)c3CC)n2)C1
InChIInChI=1S/C37H45N5O4/c1-7-9-12-21-46-37(43)38-27-19-20-42(4,24-27)36-23-32(26-15-17-33(44-5)34(22-26)45-6)40-35(41-36)18-16-31-28(8-2)25(3)29-13-10-11-14-30(29)39-31/h10-11,13-18,22-23,27H,7-9,12,19-21,24H2,1-6H3/p+1
InChIKeyGDGVZZFUFKHHDX-UHFFFAOYSA-O
XLogP7.38
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate?
The IUPAC name of pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate (CID 91347087) is pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate.
What is the SMILES notation for pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate?
The canonical SMILES for pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate is CCCCCOC(=O)NC1CC[N+](C)(c2cc(-c3ccc(OC)c(OC)c3)nc(C=Cc3nc4ccccc4c(C)c3CC)n2)C1.
What is the InChIKey of pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate?
The InChIKey is GDGVZZFUFKHHDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45N5O4/c1-7-9-12-21-46-37(43)38-27-19-20-42(4,24-27)36-23-32(26-15-17-33(44-5)34(22-26)45-6)40-35(41-36)18-16-31-28(8-2)25(3)29-13-10-11-14-30(29)39-31/h10-11,13-18,22-23,27H,7-9,12,19-21,24H2,1-6H3/p+1.
What are the key properties of pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate?
pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate has a molecular weight of 624.81 g/mol, XLogP of 7.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[1-[6-(3,4-dimethoxyphenyl)-2-[2-(3-ethyl-4-methylquinolin-2-yl)ethenyl]pyrimidin-4-yl]-1-methylpyrrolidin-1-ium-3-yl]carbamate is sourced from PubChem (CID 91347087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).