N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

C26H35N5O2 — CID 172511861

IUPACN-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1C1C=NN(C)C1
InChIInChI=1S/C26H35N5O2/c1-18-6-8-22(31-12-10-29(3)11-13-31)15-23(18)26(32)28-19(2)20-7-9-25(33-5)24(14-20)21-16-27-30(4)17-21/h6-9,14-16,19,21H,10-13,17H2,1-5H3,(H,28,32)/t19-,21?/m1/s1
InChIKeyDIBUTPZVLXMTJC-YMBRHYMPSA-N
MW449.60 g/mol
LogP3.26
Rot. Bonds6

About N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide

N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (PubChem CID 172511861) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
PubChem CID172511861
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1C1C=NN(C)C1
InChIInChI=1S/C26H35N5O2/c1-18-6-8-22(31-12-10-29(3)11-13-31)15-23(18)26(32)28-19(2)20-7-9-25(33-5)24(14-20)21-16-27-30(4)17-21/h6-9,14-16,19,21H,10-13,17H2,1-5H3,(H,28,32)/t19-,21?/m1/s1
InChIKeyDIBUTPZVLXMTJC-YMBRHYMPSA-N
XLogP3.26
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide (CID 172511861) is N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is COc1ccc([C@@H](C)NC(=O)c2cc(N3CCN(C)CC3)ccc2C)cc1C1C=NN(C)C1.
What is the InChIKey of N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DIBUTPZVLXMTJC-YMBRHYMPSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-18-6-8-22(31-12-10-29(3)11-13-31)15-23(18)26(32)28-19(2)20-7-9-25(33-5)24(14-20)21-16-27-30(4)17-21/h6-9,14-16,19,21H,10-13,17H2,1-5H3,(H,28,32)/t19-,21?/m1/s1.
What are the key properties of N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide?
N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-methoxy-3-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 172511861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).