N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide

C23H33N3O4 — CID 166612366

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide
SMILESCc1cc(O)ccc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1
InChIInChI=1S/C23H33N3O4/c1-16-12-20(27)6-7-21(16)23(29)24-14-19-5-4-18(26(19)15-17-2-3-17)13-22(28)25-8-10-30-11-9-25/h6-7,12,17-19,27H,2-5,8-11,13-15H2,1H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGJDPMZLATCCLFC-MOPGFXCFSA-N
MW415.53 g/mol
LogP1.92
Rot. Bonds7

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide (PubChem CID 166612366) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide
PubChem CID166612366
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide
SMILESCc1cc(O)ccc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1
InChIInChI=1S/C23H33N3O4/c1-16-12-20(27)6-7-21(16)23(29)24-14-19-5-4-18(26(19)15-17-2-3-17)13-22(28)25-8-10-30-11-9-25/h6-7,12,17-19,27H,2-5,8-11,13-15H2,1H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGJDPMZLATCCLFC-MOPGFXCFSA-N
XLogP1.92
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-hydroxy-2-methylbenzamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide (CID 166612366) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide is Cc1cc(O)ccc1C(=O)NC[C@@H]1CC[C@H](CC(=O)N2CCOCC2)N1CC1CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide?
The InChIKey is GJDPMZLATCCLFC-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16-12-20(27)6-7-21(16)23(29)24-14-19-5-4-18(26(19)15-17-2-3-17)13-22(28)25-8-10-30-11-9-25/h6-7,12,17-19,27H,2-5,8-11,13-15H2,1H3,(H,24,29)/t18-,19+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-hydroxy-2-methylbenzamide has a molecular weight of 415.53 g/mol, XLogP of 1.92, 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]-4-hydroxy-2-methylbenzamide is sourced from PubChem (CID 166612366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).