N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide

C29H36N6O2 — CID 164766969

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCCCNC)c(C)n3)nc3ccc(C)cc23)c1C
InChIInChI=1S/C29H36N6O2/c1-7-35-21(4)22(17-31-35)18-34(6)29(36)24-16-27(33-25-10-9-19(2)15-23(24)25)26-11-12-28(20(3)32-26)37-14-8-13-30-5/h9-12,15-17,30H,7-8,13-14,18H2,1-6H3
InChIKeyKMNLBGPCNSHOGV-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.70
Rot. Bonds10

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide (PubChem CID 164766969) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide
PubChem CID164766969
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCCCNC)c(C)n3)nc3ccc(C)cc23)c1C
InChIInChI=1S/C29H36N6O2/c1-7-35-21(4)22(17-31-35)18-34(6)29(36)24-16-27(33-25-10-9-19(2)15-23(24)25)26-11-12-28(20(3)32-26)37-14-8-13-30-5/h9-12,15-17,30H,7-8,13-14,18H2,1-6H3
InChIKeyKMNLBGPCNSHOGV-UHFFFAOYSA-N
XLogP4.70
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide (CID 164766969) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCCCNC)c(C)n3)nc3ccc(C)cc23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide?
The InChIKey is KMNLBGPCNSHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-7-35-21(4)22(17-31-35)18-34(6)29(36)24-16-27(33-25-10-9-19(2)15-23(24)25)26-11-12-28(20(3)32-26)37-14-8-13-30-5/h9-12,15-17,30H,7-8,13-14,18H2,1-6H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[6-methyl-5-[3-(methylamino)propoxy]-2-pyridinyl]quinoline-4-carboxamide is sourced from PubChem (CID 164766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).