[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

C29H34N4O2 — CID 67972431

IUPAC[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/m0/s1
InChIKeyLNFRMPJWRZFBPR-KJYTXNCISA-N
MW470.62 g/mol
LogP3.44
Rot. Bonds7

About [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone

[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 67972431) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID67972431
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/m0/s1
InChIKeyLNFRMPJWRZFBPR-KJYTXNCISA-N
XLogP3.44
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone (CID 67972431) is [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is LNFRMPJWRZFBPR-KJYTXNCISA-N. The full InChI is InChI=1S/C29H34N4O2/c34-28(23-6-2-1-3-7-23)27-14-13-25(31-27)20-22-9-11-24(12-10-22)29(35)33-18-16-32(17-19-33)21-26-8-4-5-15-30-26/h1-12,15,25,27-28,31,34H,13-14,16-21H2/t25-,27+,28+/m0/s1.
What are the key properties of [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone?
[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67972431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).