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

C28H34N6O4 — CID 167060178

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCC(O)CNC)c(C)n3)nc3ccc(O)cc23)c1C
InChIInChI=1S/C28H34N6O4/c1-6-34-18(3)19(13-30-34)15-33(5)28(37)23-12-26(32-24-8-7-20(35)11-22(23)24)25-9-10-27(17(2)31-25)38-16-21(36)14-29-4/h7-13,21,29,35-36H,6,14-16H2,1-5H3
InChIKeyNCWRBNVOIZSFMV-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.07
Rot. Bonds10

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

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide (PubChem CID 167060178) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide
PubChem CID167060178
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCC(O)CNC)c(C)n3)nc3ccc(O)cc23)c1C
InChIInChI=1S/C28H34N6O4/c1-6-34-18(3)19(13-30-34)15-33(5)28(37)23-12-26(32-24-8-7-20(35)11-22(23)24)25-9-10-27(17(2)31-25)38-16-21(36)14-29-4/h7-13,21,29,35-36H,6,14-16H2,1-5H3
InChIKeyNCWRBNVOIZSFMV-UHFFFAOYSA-N
XLogP3.07
TPSA125.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide (CID 167060178) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2cc(-c3ccc(OCC(O)CNC)c(C)n3)nc3ccc(O)cc23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide?
The InChIKey is NCWRBNVOIZSFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-6-34-18(3)19(13-30-34)15-33(5)28(37)23-12-26(32-24-8-7-20(35)11-22(23)24)25-9-10-27(17(2)31-25)38-16-21(36)14-29-4/h7-13,21,29,35-36H,6,14-16H2,1-5H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-[2-hydroxy-3-(methylamino)propoxy]-6-methyl-2-pyridinyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 167060178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).