2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one

C27H48N4O — CID 155740126

IUPAC2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one
SMILESCC(C)CC(=O)CCCCN1CCC(CN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1
InChIInChI=1S/C27H48N4O/c1-22(2)17-27(32)7-5-6-12-29-13-8-24(9-14-29)19-30-15-10-25(11-16-30)20-31-21-26(18-28-31)23(3)4/h18,21-25H,5-17,19-20H2,1-4H3
InChIKeyHJLRGLOVSHZQJU-UHFFFAOYSA-N
MW444.71 g/mol
LogP5.22
Rot. Bonds12

About 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one

2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one (PubChem CID 155740126) has the molecular formula C27H48N4O and a molecular weight of 444.71 g/mol. Its IUPAC name is 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one.

Molecular Properties

Compound Name2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one
PubChem CID155740126
Molecular FormulaC27H48N4O
Molecular Weight444.71 g/mol
Exact Mass444.38
IUPAC Name2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one
SMILESCC(C)CC(=O)CCCCN1CCC(CN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1
InChIInChI=1S/C27H48N4O/c1-22(2)17-27(32)7-5-6-12-29-13-8-24(9-14-29)19-30-15-10-25(11-16-30)20-31-21-26(18-28-31)23(3)4/h18,21-25H,5-17,19-20H2,1-4H3
InChIKeyHJLRGLOVSHZQJU-UHFFFAOYSA-N
XLogP5.22
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
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 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one?
The IUPAC name of 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one (CID 155740126) is 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one.
What is the SMILES notation for 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one?
The canonical SMILES for 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one is CC(C)CC(=O)CCCCN1CCC(CN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1.
What is the InChIKey of 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one?
The InChIKey is HJLRGLOVSHZQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O/c1-22(2)17-27(32)7-5-6-12-29-13-8-24(9-14-29)19-30-15-10-25(11-16-30)20-31-21-26(18-28-31)23(3)4/h18,21-25H,5-17,19-20H2,1-4H3.
What are the key properties of 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one?
2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one has a molecular weight of 444.71 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-[[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]piperidin-1-yl]octan-4-one is sourced from PubChem (CID 155740126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).