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

C23H31N3O4 — CID 91668701

IUPACN-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)n1
InChIInChI=1S/C23H31N3O4/c1-5-14-29-22-11-10-21(23(25-22)28-4)26-13-12-20(15-26)30-19-8-6-18(7-9-19)16(2)24-17(3)27/h6-11,16,20H,5,12-15H2,1-4H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyKQZHSGJVZQUPBT-OXJNMPFZSA-N
MW413.52 g/mol
LogP3.73
Rot. Bonds9

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

N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668701) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668701
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(OC)n1
InChIInChI=1S/C23H31N3O4/c1-5-14-29-22-11-10-21(23(25-22)28-4)26-13-12-20(15-26)30-19-8-6-18(7-9-19)16(2)24-17(3)27/h6-11,16,20H,5,12-15H2,1-4H3,(H,24,27)/t16-,20+/m0/s1
InChIKeyKQZHSGJVZQUPBT-OXJNMPFZSA-N
XLogP3.73
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.73
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-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668701) is N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCCOc1ccc(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-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is KQZHSGJVZQUPBT-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-14-29-22-11-10-21(23(25-22)28-4)26-13-12-20(15-26)30-19-8-6-18(7-9-19)16(2)24-17(3)27/h6-11,16,20H,5,12-15H2,1-4H3,(H,24,27)/t16-,20+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 3.73, 9 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-(2-methoxy-6-propoxy-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).