N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide

C28H39N5O2 — CID 166062584

IUPACN-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(N2CCC(C(C)C)CC2)ccc1Nc1ccc(CCCNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C28H39N5O2/c1-19(2)22-12-15-33(16-13-22)26-11-10-25(20(3)31-26)32-24-8-6-21(7-9-24)5-4-14-29-28(35)23-17-27(34)30-18-23/h6-11,19,22-23,32H,4-5,12-18H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyHRTDGIKVSJGSKS-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.19
Rot. Bonds9

About N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide

N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 166062584) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID166062584
Molecular FormulaC28H39N5O2
Molecular Weight477.65 g/mol
Exact Mass477.31
IUPAC NameN-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1nc(N2CCC(C(C)C)CC2)ccc1Nc1ccc(CCCNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C28H39N5O2/c1-19(2)22-12-15-33(16-13-22)26-11-10-25(20(3)31-26)32-24-8-6-21(7-9-24)5-4-14-29-28(35)23-17-27(34)30-18-23/h6-11,19,22-23,32H,4-5,12-18H2,1-3H3,(H,29,35)(H,30,34)
InChIKeyHRTDGIKVSJGSKS-UHFFFAOYSA-N
XLogP4.19
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide (CID 166062584) is N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide is Cc1nc(N2CCC(C(C)C)CC2)ccc1Nc1ccc(CCCNC(=O)C2CNC(=O)C2)cc1.
What is the InChIKey of N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HRTDGIKVSJGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-19(2)22-12-15-33(16-13-22)26-11-10-25(20(3)31-26)32-24-8-6-21(7-9-24)5-4-14-29-28(35)23-17-27(34)30-18-23/h6-11,19,22-23,32H,4-5,12-18H2,1-3H3,(H,29,35)(H,30,34).
What are the key properties of N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide?
N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-methyl-6-(4-propan-2-ylpiperidin-1-yl)-3-pyridinyl]amino]phenyl]propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 166062584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).