1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

C35H49N5O4 — CID 73346101

IUPAC1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cn4)CC3)CC2)cc1
InChIInChI=1S/C35H49N5O4/c1-25(2)28-8-11-30(12-9-28)44-24-33(41)39-21-16-27(17-22-39)6-3-5-26-14-19-38(20-15-26)32-13-10-29(23-37-32)35(43)40-18-4-7-31(40)34(36)42/h8-13,23,25-27,31H,3-7,14-22,24H2,1-2H3,(H2,36,42)
InChIKeyREKFMPCCSLJIAQ-UHFFFAOYSA-N
MW603.81 g/mol
LogP5.00
Rot. Bonds11

About 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide

1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 73346101) has the molecular formula C35H49N5O4 and a molecular weight of 603.81 g/mol. Its IUPAC name is 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
PubChem CID73346101
Molecular FormulaC35H49N5O4
Molecular Weight603.81 g/mol
Exact Mass603.38
IUPAC Name1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cn4)CC3)CC2)cc1
InChIInChI=1S/C35H49N5O4/c1-25(2)28-8-11-30(12-9-28)44-24-33(41)39-21-16-27(17-22-39)6-3-5-26-14-19-38(20-15-26)32-13-10-29(23-37-32)35(43)40-18-4-7-31(40)34(36)42/h8-13,23,25-27,31H,3-7,14-22,24H2,1-2H3,(H2,36,42)
InChIKeyREKFMPCCSLJIAQ-UHFFFAOYSA-N
XLogP5.00
TPSA109.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide (CID 73346101) is 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(OCC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)N5CCCC5C(N)=O)cn4)CC3)CC2)cc1.
What is the InChIKey of 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is REKFMPCCSLJIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O4/c1-25(2)28-8-11-30(12-9-28)44-24-33(41)39-21-16-27(17-22-39)6-3-5-26-14-19-38(20-15-26)32-13-10-29(23-37-32)35(43)40-18-4-7-31(40)34(36)42/h8-13,23,25-27,31H,3-7,14-22,24H2,1-2H3,(H2,36,42).
What are the key properties of 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide?
1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-4-yl]propyl]piperidin-1-yl]pyridine-3-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73346101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).