N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid (PubChem CID 171707902) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid.

Molecular Properties

Compound Name	N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
PubChem CID	171707902
Molecular Formula	C25H37N3O5
Molecular Weight	459.59 g/mol
Exact Mass	459.27
IUPAC Name	N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
SMILES	Cc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)N3CCOCC3)N2CC2CC2)cc1C.O=CO
InChI	InChI=1S/C24H35N3O3.CH2O2/c1-17-3-6-20(13-18(17)2)24(29)25-15-22-8-7-21(27(22)16-19-4-5-19)14-23(28)26-9-11-30-12-10-26;2-1-3/h3,6,13,19,21-22H,4-5,7-12,14-16H2,1-2H3,(H,25,29);1H,(H,2,3)/t21-,22+;/m1./s1
InChIKey	SKLLZWWDSHLNAT-NSLUPJTDSA-N
XLogP	2.23
TPSA	99.18 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid?

The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid (CID 171707902) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid.

What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid?

The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid is Cc1ccc(C(=O)NC[C@@H]2CC[C@H](CC(=O)N3CCOCC3)N2CC2CC2)cc1C.O=CO.

What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid?

The InChIKey is SKLLZWWDSHLNAT-NSLUPJTDSA-N. The full InChI is InChI=1S/C24H35N3O3.CH2O2/c1-17-3-6-20(13-18(17)2)24(29)25-15-22-8-7-21(27(22)16-19-4-5-19)14-23(28)26-9-11-30-12-10-26;2-1-3/h3,6,13,19,21-22H,4-5,7-12,14-16H2,1-2H3,(H,25,29);1H,(H,2,3)/t21-,22+;/m1./s1.

What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid?

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid has a molecular weight of 459.59 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid is sourced from PubChem (CID 171707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).