5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide

C30H34N6O — CID 171792110

IUPAC5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
SMILESCc1ccc(N2CCN(C)[C@H](C)C2)cc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C30H34N6O/c1-20-9-10-23(36-14-13-34(3)21(2)18-36)15-25(20)29(37)33-30(11-12-30)26-16-28(22-17-31-35(4)19-22)32-27-8-6-5-7-24(26)27/h5-10,15-17,19,21H,11-14,18H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyPNMSTQLCGLWXOF-OAQYLSRUSA-N
MW494.64 g/mol
LogP4.50
Rot. Bonds5

About 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide

5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (PubChem CID 171792110) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
PubChem CID171792110
Molecular FormulaC30H34N6O
Molecular Weight494.64 g/mol
Exact Mass494.28
IUPAC Name5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
SMILESCc1ccc(N2CCN(C)[C@H](C)C2)cc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1
InChIInChI=1S/C30H34N6O/c1-20-9-10-23(36-14-13-34(3)21(2)18-36)15-25(20)29(37)33-30(11-12-30)26-16-28(22-17-31-35(4)19-22)32-27-8-6-5-7-24(26)27/h5-10,15-17,19,21H,11-14,18H2,1-4H3,(H,33,37)/t21-/m1/s1
InChIKeyPNMSTQLCGLWXOF-OAQYLSRUSA-N
XLogP4.50
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The IUPAC name of 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (CID 171792110) is 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.
What is the SMILES notation for 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The canonical SMILES for 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is Cc1ccc(N2CCN(C)[C@H](C)C2)cc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1.
What is the InChIKey of 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The InChIKey is PNMSTQLCGLWXOF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H34N6O/c1-20-9-10-23(36-14-13-34(3)21(2)18-36)15-25(20)29(37)33-30(11-12-30)26-16-28(22-17-31-35(4)19-22)32-27-8-6-5-7-24(26)27/h5-10,15-17,19,21H,11-14,18H2,1-4H3,(H,33,37)/t21-/m1/s1.
What are the key properties of 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is sourced from PubChem (CID 171792110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).