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

C25H34N4O3 — CID 90315512

IUPACN-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOC1CCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1
InChIInChI=1S/C25H34N4O3/c1-18(26-19(2)30)20-7-9-22(10-8-20)32-23-13-16-29(17-23)25-6-4-5-24(27-25)28-14-11-21(31-3)12-15-28/h4-10,18,21,23H,11-17H2,1-3H3,(H,26,30)/t18-,23+/m0/s1
InChIKeyQUMPQLBZPQCBFQ-FDDCHVKYSA-N
MW438.57 g/mol
LogP3.55
Rot. Bonds7

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

N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 90315512) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID90315512
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCOC1CCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1
InChIInChI=1S/C25H34N4O3/c1-18(26-19(2)30)20-7-9-22(10-8-20)32-23-13-16-29(17-23)25-6-4-5-24(27-25)28-14-11-21(31-3)12-15-28/h4-10,18,21,23H,11-17H2,1-3H3,(H,26,30)/t18-,23+/m0/s1
InChIKeyQUMPQLBZPQCBFQ-FDDCHVKYSA-N
XLogP3.55
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.55
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-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 90315512) is N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is COC1CCN(c2cccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QUMPQLBZPQCBFQ-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(26-19(2)30)20-7-9-22(10-8-20)32-23-13-16-29(17-23)25-6-4-5-24(27-25)28-14-11-21(31-3)12-15-28/h4-10,18,21,23H,11-17H2,1-3H3,(H,26,30)/t18-,23+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 438.57 g/mol, XLogP of 3.55, 7 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-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 90315512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).