N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

C29H37N3O2 — CID 23650547

IUPACN-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIInChI=1S/C29H37N3O2/c1-21-7-6-8-22(2)27(21)29(34)30-16-13-25(14-17-30)31-18-15-26(20-31)32(28(33)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-26H,11-20H2,1-2H3/t26-/m1/s1
InChIKeyJMJZSLIIHVSDBK-AREMUKBSSA-N
MW459.63 g/mol
LogP4.42
Rot. Bonds6

About N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 23650547) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID23650547
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIInChI=1S/C29H37N3O2/c1-21-7-6-8-22(2)27(21)29(34)30-16-13-25(14-17-30)31-18-15-26(20-31)32(28(33)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-26H,11-20H2,1-2H3/t26-/m1/s1
InChIKeyJMJZSLIIHVSDBK-AREMUKBSSA-N
XLogP4.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 23650547) is N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1.
What is the InChIKey of N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is JMJZSLIIHVSDBK-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-21-7-6-8-22(2)27(21)29(34)30-16-13-25(14-17-30)31-18-15-26(20-31)32(28(33)24-11-12-24)19-23-9-4-3-5-10-23/h3-10,24-26H,11-20H2,1-2H3/t26-/m1/s1.
What are the key properties of N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide?
N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 459.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3R)-1-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 23650547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).