4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide

C31H38N6O2 — CID 44570013

IUPAC4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C(N)=O)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H38N6O2/c1-21-18-36(19-22(2)34-21)20-23-5-7-24(8-6-23)28-4-3-15-33-29(28)31(39)37-16-13-27(14-17-37)35-26-11-9-25(10-12-26)30(32)38/h3-12,15,21-22,27,34-35H,13-14,16-20H2,1-2H3,(H2,32,38)/t21-,22+
InChIKeyWOESTKMBLIBAII-SZPZYZBQSA-N
MW526.69 g/mol
LogP3.75
Rot. Bonds7

About 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide

4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide (PubChem CID 44570013) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide
PubChem CID44570013
Molecular FormulaC31H38N6O2
Molecular Weight526.69 g/mol
Exact Mass526.31
IUPAC Name4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C(N)=O)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H38N6O2/c1-21-18-36(19-22(2)34-21)20-23-5-7-24(8-6-23)28-4-3-15-33-29(28)31(39)37-16-13-27(14-17-37)35-26-11-9-25(10-12-26)30(32)38/h3-12,15,21-22,27,34-35H,13-14,16-20H2,1-2H3,(H2,32,38)/t21-,22+
InChIKeyWOESTKMBLIBAII-SZPZYZBQSA-N
XLogP3.75
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide?
The IUPAC name of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide (CID 44570013) is 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide.
What is the SMILES notation for 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide?
The canonical SMILES for 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide is C[C@@H]1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Nc4ccc(C(N)=O)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide?
The InChIKey is WOESTKMBLIBAII-SZPZYZBQSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-21-18-36(19-22(2)34-21)20-23-5-7-24(8-6-23)28-4-3-15-33-29(28)31(39)37-16-13-27(14-17-37)35-26-11-9-25(10-12-26)30(32)38/h3-12,15,21-22,27,34-35H,13-14,16-20H2,1-2H3,(H2,32,38)/t21-,22+.
What are the key properties of 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide?
4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide has a molecular weight of 526.69 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]pyridine-2-carbonyl]piperidin-4-yl]amino]benzamide is sourced from PubChem (CID 44570013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).