N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide

C29H45ClN2O3 — CID 70966568

IUPACN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide
SMILESCC1CCCCC(C)(CC(=O)N[C@@H](C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C29H45ClN2O3/c1-20(2)25(31-24(33)18-28(6)14-8-7-9-21(3)17-28)26(34)32-16-15-29(35,27(4,5)19-32)22-10-12-23(30)13-11-22/h10-13,20-21,25,35H,7-9,14-19H2,1-6H3,(H,31,33)/t21?,25-,28?,29+/m1/s1
InChIKeyHJSJURQQKKVKLL-ZGAQOAATSA-N
MW505.14 g/mol
LogP5.92
Rot. Bonds6

About N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide

N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide (PubChem CID 70966568) has the molecular formula C29H45ClN2O3 and a molecular weight of 505.14 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide
PubChem CID70966568
Molecular FormulaC29H45ClN2O3
Molecular Weight505.14 g/mol
Exact Mass504.31
IUPAC NameN-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide
SMILESCC1CCCCC(C)(CC(=O)N[C@@H](C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1
InChIInChI=1S/C29H45ClN2O3/c1-20(2)25(31-24(33)18-28(6)14-8-7-9-21(3)17-28)26(34)32-16-15-29(35,27(4,5)19-32)22-10-12-23(30)13-11-22/h10-13,20-21,25,35H,7-9,14-19H2,1-6H3,(H,31,33)/t21?,25-,28?,29+/m1/s1
InChIKeyHJSJURQQKKVKLL-ZGAQOAATSA-N
XLogP5.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.14
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide?
The IUPAC name of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide (CID 70966568) is N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide is CC1CCCCC(C)(CC(=O)N[C@@H](C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2)C(C)C)C1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide?
The InChIKey is HJSJURQQKKVKLL-ZGAQOAATSA-N. The full InChI is InChI=1S/C29H45ClN2O3/c1-20(2)25(31-24(33)18-28(6)14-8-7-9-21(3)17-28)26(34)32-16-15-29(35,27(4,5)19-32)22-10-12-23(30)13-11-22/h10-13,20-21,25,35H,7-9,14-19H2,1-6H3,(H,31,33)/t21?,25-,28?,29+/m1/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide?
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide has a molecular weight of 505.14 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(1,3-dimethylcycloheptyl)acetamide is sourced from PubChem (CID 70966568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).