N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H31N3O3 — CID 91668621

IUPACN-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncc(OCC4CC4)cc3C)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-16-12-23(29-15-19-4-5-19)13-25-24(16)27-11-10-22(14-27)30-21-8-6-20(7-9-21)17(2)26-18(3)28/h6-9,12-13,17,19,22H,4-5,10-11,14-15H2,1-3H3,(H,26,28)/t17-,22?/m0/s1
InChIKeyAMECFMCAQKMLKN-LBOXEOMUSA-N
MW409.53 g/mol
LogP4.03
Rot. Bonds8

About N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668621) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668621
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC NameN-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncc(OCC4CC4)cc3C)C2)cc1
InChIInChI=1S/C24H31N3O3/c1-16-12-23(29-15-19-4-5-19)13-25-24(16)27-11-10-22(14-27)30-21-8-6-20(7-9-21)17(2)26-18(3)28/h6-9,12-13,17,19,22H,4-5,10-11,14-15H2,1-3H3,(H,26,28)/t17-,22?/m0/s1
InChIKeyAMECFMCAQKMLKN-LBOXEOMUSA-N
XLogP4.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.03
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-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668621) is N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ncc(OCC4CC4)cc3C)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is AMECFMCAQKMLKN-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-12-23(29-15-19-4-5-19)13-25-24(16)27-11-10-22(14-27)30-21-8-6-20(7-9-21)17(2)26-18(3)28/h6-9,12-13,17,19,22H,4-5,10-11,14-15H2,1-3H3,(H,26,28)/t17-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 409.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[5-(cyclopropylmethoxy)-3-methyl-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).