2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

C31H49N5O2 — CID 11756547

IUPAC2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCCN(CC)c1ccc(N2CCN(CC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)CC2)nc1N(CC)CC
InChIInChI=1S/C31H49N5O2/c1-9-34(10-2)26-13-14-27(32-30(26)35(11-3)12-4)36-19-17-33(18-20-36)21-31(8)16-15-25-24(7)28(37)22(5)23(6)29(25)38-31/h13-14,37H,9-12,15-21H2,1-8H3
InChIKeyXFUNZJAYNITYED-UHFFFAOYSA-N
MW523.77 g/mol
LogP5.31
Rot. Bonds9

About 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol

2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (PubChem CID 11756547) has the molecular formula C31H49N5O2 and a molecular weight of 523.77 g/mol. Its IUPAC name is 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
PubChem CID11756547
Molecular FormulaC31H49N5O2
Molecular Weight523.77 g/mol
Exact Mass523.39
IUPAC Name2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILESCCN(CC)c1ccc(N2CCN(CC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)CC2)nc1N(CC)CC
InChIInChI=1S/C31H49N5O2/c1-9-34(10-2)26-13-14-27(32-30(26)35(11-3)12-4)36-19-17-33(18-20-36)21-31(8)16-15-25-24(7)28(37)22(5)23(6)29(25)38-31/h13-14,37H,9-12,15-21H2,1-8H3
InChIKeyXFUNZJAYNITYED-UHFFFAOYSA-N
XLogP5.31
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol (CID 11756547) is 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is CCN(CC)c1ccc(N2CCN(CC3(C)CCc4c(C)c(O)c(C)c(C)c4O3)CC2)nc1N(CC)CC.
What is the InChIKey of 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
The InChIKey is XFUNZJAYNITYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O2/c1-9-34(10-2)26-13-14-27(32-30(26)35(11-3)12-4)36-19-17-33(18-20-36)21-31(8)16-15-25-24(7)28(37)22(5)23(6)29(25)38-31/h13-14,37H,9-12,15-21H2,1-8H3.
What are the key properties of 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol?
2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol has a molecular weight of 523.77 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 11756547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).