[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone

C31H39N5O2 — CID 44570112

IUPAC[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(NC2CCN(C(=O)c3ncccc3-c3ccc(CN4C[C@@H](C)N[C@@H](C)C4)cc3)CC2)cc1
InChIInChI=1S/C31H39N5O2/c1-22-19-35(20-23(2)33-22)21-24-6-8-25(9-7-24)29-5-4-16-32-30(29)31(37)36-17-14-27(15-18-36)34-26-10-12-28(38-3)13-11-26/h4-13,16,22-23,27,33-34H,14-15,17-21H2,1-3H3/t22-,23+
InChIKeyQUZMHKMZOAKUDI-ZRZAMGCNSA-N
MW513.69 g/mol
LogP4.66
Rot. Bonds7

About [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone

[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone (PubChem CID 44570112) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone
PubChem CID44570112
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone
SMILESCOc1ccc(NC2CCN(C(=O)c3ncccc3-c3ccc(CN4C[C@@H](C)N[C@@H](C)C4)cc3)CC2)cc1
InChIInChI=1S/C31H39N5O2/c1-22-19-35(20-23(2)33-22)21-24-6-8-25(9-7-24)29-5-4-16-32-30(29)31(37)36-17-14-27(15-18-36)34-26-10-12-28(38-3)13-11-26/h4-13,16,22-23,27,33-34H,14-15,17-21H2,1-3H3/t22-,23+
InChIKeyQUZMHKMZOAKUDI-ZRZAMGCNSA-N
XLogP4.66
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone?
The IUPAC name of [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone (CID 44570112) is [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone is COc1ccc(NC2CCN(C(=O)c3ncccc3-c3ccc(CN4C[C@@H](C)N[C@@H](C)C4)cc3)CC2)cc1.
What is the InChIKey of [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone?
The InChIKey is QUZMHKMZOAKUDI-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H39N5O2/c1-22-19-35(20-23(2)33-22)21-24-6-8-25(9-7-24)29-5-4-16-32-30(29)31(37)36-17-14-27(15-18-36)34-26-10-12-28(38-3)13-11-26/h4-13,16,22-23,27,33-34H,14-15,17-21H2,1-3H3/t22-,23+.
What are the key properties of [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone?
[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone has a molecular weight of 513.69 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]-[4-(4-methoxyanilino)piperidin-1-yl]methanone is sourced from PubChem (CID 44570112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).