N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C25H33N3O3 — CID 90315332

IUPACN-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCCCC4)c3)C2)cc1
InChIInChI=1S/C25H33N3O3/c1-18(27-19(2)29)20-8-10-23(11-9-20)30-24-13-15-28(17-24)21-12-14-26-25(16-21)31-22-6-4-3-5-7-22/h8-12,14,16,18,22,24H,3-7,13,15,17H2,1-2H3,(H,27,29)/t18-,24+/m0/s1
InChIKeyBQMVYCFIRIKJHE-MHECFPHRSA-N
MW423.56 g/mol
LogP4.65
Rot. Bonds7

About N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90315332) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90315332
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCCCC4)c3)C2)cc1
InChIInChI=1S/C25H33N3O3/c1-18(27-19(2)29)20-8-10-23(11-9-20)30-24-13-15-28(17-24)21-12-14-26-25(16-21)31-22-6-4-3-5-7-22/h8-12,14,16,18,22,24H,3-7,13,15,17H2,1-2H3,(H,27,29)/t18-,24+/m0/s1
InChIKeyBQMVYCFIRIKJHE-MHECFPHRSA-N
XLogP4.65
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90315332) is N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4CCCCC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BQMVYCFIRIKJHE-MHECFPHRSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(27-19(2)29)20-8-10-23(11-9-20)30-24-13-15-28(17-24)21-12-14-26-25(16-21)31-22-6-4-3-5-7-22/h8-12,14,16,18,22,24H,3-7,13,15,17H2,1-2H3,(H,27,29)/t18-,24+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(2-cyclohexyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90315332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).