4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide

C25H35N3O3 — CID 71130542

IUPAC4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide
SMILESCC(=O)NC1CCN(c2ccc(C(=O)N(C)C3CCC4CC5CC(O)(C4)CC53)cc2)C1
InChIInChI=1S/C25H35N3O3/c1-16(29)26-20-9-10-28(15-20)21-6-4-18(5-7-21)24(30)27(2)23-8-3-17-11-19-13-25(31,12-17)14-22(19)23/h4-7,17,19-20,22-23,31H,3,8-15H2,1-2H3,(H,26,29)
InChIKeyPKEIECFTDBWWCX-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.80
Rot. Bonds4

About 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide

4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide (PubChem CID 71130542) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide
PubChem CID71130542
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide
SMILESCC(=O)NC1CCN(c2ccc(C(=O)N(C)C3CCC4CC5CC(O)(C4)CC53)cc2)C1
InChIInChI=1S/C25H35N3O3/c1-16(29)26-20-9-10-28(15-20)21-6-4-18(5-7-21)24(30)27(2)23-8-3-17-11-19-13-25(31,12-17)14-22(19)23/h4-7,17,19-20,22-23,31H,3,8-15H2,1-2H3,(H,26,29)
InChIKeyPKEIECFTDBWWCX-UHFFFAOYSA-N
XLogP2.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetamidopyrrolidin-1-yl)-N-[(5-hydroxy-2-adamantyl)methyl]benzamide
CID 91539621
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
CID 68687226
1,1-dimethyl-3-(1-phenylpyrrolidin-3-yl)urea
CID 110459954
N-[1-[6-(3-acetamidopyrrolidin-1-yl)-5-methylpyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 138033621
N-[1-(4-phenylmethoxyphenyl)pyrrolidin-3-yl]acetamide
CID 138534083
N-[1-[5-amino-6-(dimethylamino)-2-pyridinyl]pyrrolidin-3-yl]acetamide
CID 22598704
4-(4-hydroxypiperidin-1-yl)-N-methyl-N-(3-methylsulfanylcyclopentyl)benzamide
CID 71866658
N-(1-phenylpiperidin-4-yl)acetamide;hydrochloride
CID 155657873
4-[(3S)-3-acetamidopyrrolidin-1-yl]-N-(5-amino-2-phenylphenyl)benzamide
CID 174677274
6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 89299391
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide?
The IUPAC name of 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide (CID 71130542) is 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide.
What is the SMILES notation for 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide?
The canonical SMILES for 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide is CC(=O)NC1CCN(c2ccc(C(=O)N(C)C3CCC4CC5CC(O)(C4)CC53)cc2)C1.
What is the InChIKey of 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide?
The InChIKey is PKEIECFTDBWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-16(29)26-20-9-10-28(15-20)21-6-4-18(5-7-21)24(30)27(2)23-8-3-17-11-19-13-25(31,12-17)14-22(19)23/h4-7,17,19-20,22-23,31H,3,8-15H2,1-2H3,(H,26,29).
What are the key properties of 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide?
4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide has a molecular weight of 425.57 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamidopyrrolidin-1-yl)-N-(1-hydroxy-4-tricyclo[5.3.1.03,9]undecanyl)-N-methylbenzamide is sourced from PubChem (CID 71130542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).