2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one

C27H45N3O — CID 155404637

IUPAC2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(CCCCCN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1
InChIInChI=1S/C27H45N3O/c1-21(2)26-18-28-30(20-26)19-24-13-16-29(17-14-24)15-7-5-6-8-23-9-11-25(12-10-23)27(31)22(3)4/h18,20-21,23-25H,3,5-17,19H2,1-2,4H3
InChIKeyHGHQQOONCYQEDZ-UHFFFAOYSA-N
MW427.68 g/mol
LogP6.23
Rot. Bonds11

About 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one

2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one (PubChem CID 155404637) has the molecular formula C27H45N3O and a molecular weight of 427.68 g/mol. Its IUPAC name is 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one
PubChem CID155404637
Molecular FormulaC27H45N3O
Molecular Weight427.68 g/mol
Exact Mass427.36
IUPAC Name2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(CCCCCN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1
InChIInChI=1S/C27H45N3O/c1-21(2)26-18-28-30(20-26)19-24-13-16-29(17-14-24)15-7-5-6-8-23-9-11-25(12-10-23)27(31)22(3)4/h18,20-21,23-25H,3,5-17,19H2,1-2,4H3
InChIKeyHGHQQOONCYQEDZ-UHFFFAOYSA-N
XLogP6.23
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one (CID 155404637) is 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one is C=C(C)C(=O)C1CCC(CCCCCN2CCC(Cn3cc(C(C)C)cn3)CC2)CC1.
What is the InChIKey of 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one?
The InChIKey is HGHQQOONCYQEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O/c1-21(2)26-18-28-30(20-26)19-24-13-16-29(17-14-24)15-7-5-6-8-23-9-11-25(12-10-23)27(31)22(3)4/h18,20-21,23-25H,3,5-17,19H2,1-2,4H3.
What are the key properties of 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one?
2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one has a molecular weight of 427.68 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[5-[4-[(4-propan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]pentyl]cyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 155404637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).