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

C23H29N3O4 — CID 91668789

IUPACN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide
SMILESC[C@H](NC(=O)CO)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(25-22(28)14-27)18-4-6-20(7-5-18)30-21-9-11-26(13-21)19-8-10-24-23(12-19)29-15-17-2-3-17/h4-8,10,12,16-17,21,27H,2-3,9,11,13-15H2,1H3,(H,25,28)/t16-,21?/m0/s1
InChIKeyLLVFXHKPCXNPON-BJQOMGFOSA-N
MW411.50 g/mol
LogP2.70
Rot. Bonds9

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

N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide (PubChem CID 91668789) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide
PubChem CID91668789
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide
SMILESC[C@H](NC(=O)CO)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C23H29N3O4/c1-16(25-22(28)14-27)18-4-6-20(7-5-18)30-21-9-11-26(13-21)19-8-10-24-23(12-19)29-15-17-2-3-17/h4-8,10,12,16-17,21,27H,2-3,9,11,13-15H2,1H3,(H,25,28)/t16-,21?/m0/s1
InChIKeyLLVFXHKPCXNPON-BJQOMGFOSA-N
XLogP2.70
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide?
The IUPAC name of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide (CID 91668789) is N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide is C[C@H](NC(=O)CO)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide?
The InChIKey is LLVFXHKPCXNPON-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(25-22(28)14-27)18-4-6-20(7-5-18)30-21-9-11-26(13-21)19-8-10-24-23(12-19)29-15-17-2-3-17/h4-8,10,12,16-17,21,27H,2-3,9,11,13-15H2,1H3,(H,25,28)/t16-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide?
N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide has a molecular weight of 411.50 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 91668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).