(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol

C28H40N4O — CID 67247529

IUPAC(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H40N4O/c1-27(2)11-12-28(3,4)22-18-20(8-9-21(22)27)23-6-5-7-26(30-23)32-16-14-31(15-17-32)19-24-25(33)10-13-29-24/h5-9,18,24-25,29,33H,10-17,19H2,1-4H3/t24-,25+/m1/s1
InChIKeyMIOYDCMQBJFMDT-RPBOFIJWSA-N
MW448.66 g/mol
LogP3.94
Rot. Bonds4

About (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol

(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol (PubChem CID 67247529) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol
PubChem CID67247529
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H40N4O/c1-27(2)11-12-28(3,4)22-18-20(8-9-21(22)27)23-6-5-7-26(30-23)32-16-14-31(15-17-32)19-24-25(33)10-13-29-24/h5-9,18,24-25,29,33H,10-17,19H2,1-4H3/t24-,25+/m1/s1
InChIKeyMIOYDCMQBJFMDT-RPBOFIJWSA-N
XLogP3.94
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol (CID 67247529) is (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(C[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.
What is the InChIKey of (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol?
The InChIKey is MIOYDCMQBJFMDT-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H40N4O/c1-27(2)11-12-28(3,4)22-18-20(8-9-21(22)27)23-6-5-7-26(30-23)32-16-14-31(15-17-32)19-24-25(33)10-13-29-24/h5-9,18,24-25,29,33H,10-17,19H2,1-4H3/t24-,25+/m1/s1.
What are the key properties of (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol?
(2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol has a molecular weight of 448.66 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 67247529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).