N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide

C24H37N3O2 — CID 110159910

IUPACN-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
SMILESCN1CCN([C@@H]2CC[C@](CNC(=O)C3CCC3)(c3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C24H37N3O2/c1-26-14-16-27(17-15-26)21-10-12-24(13-11-22(21)28,20-8-3-2-4-9-20)18-25-23(29)19-6-5-7-19/h2-4,8-9,19,21-22,28H,5-7,10-18H2,1H3,(H,25,29)/t21-,22+,24+/m1/s1
InChIKeyCJPVLXLCMKPJOI-GPXNEJASSA-N
MW399.58 g/mol
LogP2.39
Rot. Bonds5

About N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide

N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide (PubChem CID 110159910) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
PubChem CID110159910
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC NameN-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide
SMILESCN1CCN([C@@H]2CC[C@](CNC(=O)C3CCC3)(c3ccccc3)CC[C@@H]2O)CC1
InChIInChI=1S/C24H37N3O2/c1-26-14-16-27(17-15-26)21-10-12-24(13-11-22(21)28,20-8-3-2-4-9-20)18-25-23(29)19-6-5-7-19/h2-4,8-9,19,21-22,28H,5-7,10-18H2,1H3,(H,25,29)/t21-,22+,24+/m1/s1
InChIKeyCJPVLXLCMKPJOI-GPXNEJASSA-N
XLogP2.39
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]cyclopentanecarboxamide
CID 129455850
2-ethoxy-N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129453569
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]propanamide
CID 110159901
N-[[(1R,4S,5S)-4-hydroxy-1-phenyl-5-pyrrolidin-1-ylcycloheptyl]methyl]-2-pyrrolidin-1-ylacetamide
CID 110159954
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-3-pyrrolidin-1-ylpropanamide
CID 129456214
N-[(1-phenylcyclopentyl)methyl]cyclohexanecarboxamide
CID 18128273
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-1-methylpyrrole-2-carboxamide
CID 129457742
2-amino-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 110160088
2-cyclopentyl-N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]acetamide
CID 129459554
N-[[(1S,4R,5R)-4-hydroxy-5-morpholin-4-yl-1-phenylcycloheptyl]methyl]-3-piperidin-1-ylpropanamide
CID 110160086
N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolidine-4-carboxamide
CID 134127510
N-[[(1R,4S,5S)-4-hydroxy-5-(4-hydroxypiperidin-1-yl)-1-phenylcycloheptyl]methyl]-4-methylbenzamide
CID 110147321

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide (CID 110159910) is N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide is CN1CCN([C@@H]2CC[C@](CNC(=O)C3CCC3)(c3ccccc3)CC[C@@H]2O)CC1.
What is the InChIKey of N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide?
The InChIKey is CJPVLXLCMKPJOI-GPXNEJASSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-26-14-16-27(17-15-26)21-10-12-24(13-11-22(21)28,20-8-3-2-4-9-20)18-25-23(29)19-6-5-7-19/h2-4,8-9,19,21-22,28H,5-7,10-18H2,1H3,(H,25,29)/t21-,22+,24+/m1/s1.
What are the key properties of N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide?
N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide has a molecular weight of 399.58 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)-1-phenylcycloheptyl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 110159910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).