[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

C28H38N4O2 — CID 67261790

IUPAC[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H38N4O2/c1-27(2)11-12-28(3,4)21-18-19(8-9-20(21)27)22-6-5-7-24(30-22)31-14-16-32(17-15-31)26(34)25-23(33)10-13-29-25/h5-9,18,23,25,29,33H,10-17H2,1-4H3/t23-,25-/m0/s1
InChIKeyLFRKSRSMBXLFHO-ZCYQVOJMSA-N
MW462.64 g/mol
LogP3.47
Rot. Bonds3

About [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone

[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 67261790) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID67261790
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H38N4O2/c1-27(2)11-12-28(3,4)21-18-19(8-9-20(21)27)22-6-5-7-24(30-22)31-14-16-32(17-15-31)26(34)25-23(33)10-13-29-25/h5-9,18,23,25,29,33H,10-17H2,1-4H3/t23-,25-/m0/s1
InChIKeyLFRKSRSMBXLFHO-ZCYQVOJMSA-N
XLogP3.47
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone (CID 67261790) is [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.
What is the InChIKey of [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LFRKSRSMBXLFHO-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-27(2)11-12-28(3,4)21-18-19(8-9-20(21)27)22-6-5-7-24(30-22)31-14-16-32(17-15-31)26(34)25-23(33)10-13-29-25/h5-9,18,23,25,29,33H,10-17H2,1-4H3/t23-,25-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone?
[(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 462.64 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxypyrrolidin-2-yl]-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 67261790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).