N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H29N3O4 — CID 91668699

IUPACN-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)n1
InChIInChI=1S/C22H29N3O4/c1-5-28-21-11-10-20(22(24-21)27-4)25-13-12-19(14-25)29-18-8-6-17(7-9-18)15(2)23-16(3)26/h6-11,15,19H,5,12-14H2,1-4H3,(H,23,26)/t15-,19+/m0/s1
InChIKeyQTGXWUJAZGEYDV-HNAYVOBHSA-N
MW399.49 g/mol
LogP3.34
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668699) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668699
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)n1
InChIInChI=1S/C22H29N3O4/c1-5-28-21-11-10-20(22(24-21)27-4)25-13-12-19(14-25)29-18-8-6-17(7-9-18)15(2)23-16(3)26/h6-11,15,19H,5,12-14H2,1-4H3,(H,23,26)/t15-,19+/m0/s1
InChIKeyQTGXWUJAZGEYDV-HNAYVOBHSA-N
XLogP3.34
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668699) is N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)n1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QTGXWUJAZGEYDV-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-5-28-21-11-10-20(22(24-21)27-4)25-13-12-19(14-25)29-18-8-6-17(7-9-18)15(2)23-16(3)26/h6-11,15,19H,5,12-14H2,1-4H3,(H,23,26)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-(6-ethoxy-2-methoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).