N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C37H44N6O2 — CID 67378384

IUPACN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2ccncc2)cc1)C(Cc1ccccc1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C37H44N6O2/c1-27-34(28(2)41(5)39-27)15-16-36(44)43(26-30-11-13-31(14-12-30)32-17-21-38-22-18-32)35(25-29-9-7-6-8-10-29)37(45)42-23-19-33(20-24-42)40(3)4/h6-18,21-22,33,35H,19-20,23-26H2,1-5H3
InChIKeyDBVKXBNDRSOTAS-UHFFFAOYSA-N
MW604.80 g/mol
LogP5.30
Rot. Bonds10

About N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 67378384) has the molecular formula C37H44N6O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID67378384
Molecular FormulaC37H44N6O2
Molecular Weight604.80 g/mol
Exact Mass604.35
IUPAC NameN-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2ccncc2)cc1)C(Cc1ccccc1)C(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C37H44N6O2/c1-27-34(28(2)41(5)39-27)15-16-36(44)43(26-30-11-13-31(14-12-30)32-17-21-38-22-18-32)35(25-29-9-7-6-8-10-29)37(45)42-23-19-33(20-24-42)40(3)4/h6-18,21-22,33,35H,19-20,23-26H2,1-5H3
InChIKeyDBVKXBNDRSOTAS-UHFFFAOYSA-N
XLogP5.30
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 67378384) is N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1C=CC(=O)N(Cc1ccc(-c2ccncc2)cc1)C(Cc1ccccc1)C(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DBVKXBNDRSOTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O2/c1-27-34(28(2)41(5)39-27)15-16-36(44)43(26-30-11-13-31(14-12-30)32-17-21-38-22-18-32)35(25-29-9-7-6-8-10-29)37(45)42-23-19-33(20-24-42)40(3)4/h6-18,21-22,33,35H,19-20,23-26H2,1-5H3.
What are the key properties of N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 604.80 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-4-ylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 67378384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).