7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one

C26H29N5O2 — CID 176836675

IUPAC7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESCc1cc(-c2ccc(Nc3ccc([C@@H]4CCOC4)c(CN(C)C)n3)c3c2CNC3=O)ccn1
InChIInChI=1S/C26H29N5O2/c1-16-12-17(8-10-27-16)19-4-6-22(25-21(19)13-28-26(25)32)29-24-7-5-20(18-9-11-33-15-18)23(30-24)14-31(2)3/h4-8,10,12,18H,9,11,13-15H2,1-3H3,(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyMJPADIVBZXIOPY-GOSISDBHSA-N
MW443.55 g/mol
LogP4.00
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one (PubChem CID 176836675) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one
PubChem CID176836675
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one
SMILESCc1cc(-c2ccc(Nc3ccc([C@@H]4CCOC4)c(CN(C)C)n3)c3c2CNC3=O)ccn1
InChIInChI=1S/C26H29N5O2/c1-16-12-17(8-10-27-16)19-4-6-22(25-21(19)13-28-26(25)32)29-24-7-5-20(18-9-11-33-15-18)23(30-24)14-31(2)3/h4-8,10,12,18H,9,11,13-15H2,1-3H3,(H,28,32)(H,29,30)/t18-/m1/s1
InChIKeyMJPADIVBZXIOPY-GOSISDBHSA-N
XLogP4.00
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one (CID 176836675) is 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one is Cc1cc(-c2ccc(Nc3ccc([C@@H]4CCOC4)c(CN(C)C)n3)c3c2CNC3=O)ccn1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one?
The InChIKey is MJPADIVBZXIOPY-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-16-12-17(8-10-27-16)19-4-6-22(25-21(19)13-28-26(25)32)29-24-7-5-20(18-9-11-33-15-18)23(30-24)14-31(2)3/h4-8,10,12,18H,9,11,13-15H2,1-3H3,(H,28,32)(H,29,30)/t18-/m1/s1.
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-[(3S)-oxolan-3-yl]-2-pyridinyl]amino]-4-(2-methyl-4-pyridinyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).