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

C23H30N4O2 — CID 91668697

IUPACN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3C)C2)cc1
InChIInChI=1S/C23H30N4O2/c1-16-22(9-11-24-23(16)26-12-4-13-26)27-14-10-21(15-27)29-20-7-5-19(6-8-20)17(2)25-18(3)28/h5-9,11,17,21H,4,10,12-15H2,1-3H3,(H,25,28)/t17-,21+/m0/s1
InChIKeyBMHBSERYJYYFQG-LAUBAEHRSA-N
MW394.52 g/mol
LogP3.45
Rot. Bonds6

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

N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668697) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668697
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3C)C2)cc1
InChIInChI=1S/C23H30N4O2/c1-16-22(9-11-24-23(16)26-12-4-13-26)27-14-10-21(15-27)29-20-7-5-19(6-8-20)17(2)25-18(3)28/h5-9,11,17,21H,4,10,12-15H2,1-3H3,(H,25,28)/t17-,21+/m0/s1
InChIKeyBMHBSERYJYYFQG-LAUBAEHRSA-N
XLogP3.45
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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US10155760, Example 1
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US9902722, Example 7
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N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
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4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
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CID 155535387

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668697) is N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCC4)c3C)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is BMHBSERYJYYFQG-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-16-22(9-11-24-23(16)26-12-4-13-26)27-14-10-21(15-27)29-20-7-5-19(6-8-20)17(2)25-18(3)28/h5-9,11,17,21H,4,10,12-15H2,1-3H3,(H,25,28)/t17-,21+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 3.45, 6 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-(azetidin-1-yl)-3-methyl-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).