N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

C30H35N5O2 — CID 172514632

IUPACN-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C3CCC3)c2)nc2ccccc12
InChIInChI=1S/C30H35N5O2/c1-20-12-13-24(37-15-14-34(3)4)16-26(20)30(36)32-21(2)27-17-29(33-28-11-6-5-10-25(27)28)22-18-31-35(19-22)23-8-7-9-23/h5-6,10-13,16-19,21,23H,7-9,14-15H2,1-4H3,(H,32,36)/t21-/m1/s1
InChIKeyPMROKSLWZYJFIF-OAQYLSRUSA-N
MW497.64 g/mol
LogP5.56
Rot. Bonds9

About N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide

N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (PubChem CID 172514632) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
PubChem CID172514632
Molecular FormulaC30H35N5O2
Molecular Weight497.64 g/mol
Exact Mass497.28
IUPAC NameN-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
SMILESCc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C3CCC3)c2)nc2ccccc12
InChIInChI=1S/C30H35N5O2/c1-20-12-13-24(37-15-14-34(3)4)16-26(20)30(36)32-21(2)27-17-29(33-28-11-6-5-10-25(27)28)22-18-31-35(19-22)23-8-7-9-23/h5-6,10-13,16-19,21,23H,7-9,14-15H2,1-4H3,(H,32,36)/t21-/m1/s1
InChIKeyPMROKSLWZYJFIF-OAQYLSRUSA-N
XLogP5.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The IUPAC name of N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide (CID 172514632) is N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C3CCC3)c2)nc2ccccc12.
What is the InChIKey of N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
The InChIKey is PMROKSLWZYJFIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-20-12-13-24(37-15-14-34(3)4)16-26(20)30(36)32-21(2)27-17-29(33-28-11-6-5-10-25(27)28)22-18-31-35(19-22)23-8-7-9-23/h5-6,10-13,16-19,21,23H,7-9,14-15H2,1-4H3,(H,32,36)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide?
N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide has a molecular weight of 497.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide is sourced from PubChem (CID 172514632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).