7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one

C26H29N7O2 — CID 176836734

IUPAC7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3nnc4n3C3CC3C4)c3c2C(=O)NC3)ccc1C1CCOC1
InChIInChI=1S/C26H29N7O2/c1-32(2)12-20-16(14-7-8-35-13-14)4-6-22(29-20)28-19-5-3-17(18-11-27-26(34)24(18)19)25-31-30-23-10-15-9-21(15)33(23)25/h3-6,14-15,21H,7-13H2,1-2H3,(H,27,34)(H,28,29)
InChIKeyOCEHSHHCHAVTMS-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.01
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836734) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836734
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3nnc4n3C3CC3C4)c3c2C(=O)NC3)ccc1C1CCOC1
InChIInChI=1S/C26H29N7O2/c1-32(2)12-20-16(14-7-8-35-13-14)4-6-22(29-20)28-19-5-3-17(18-11-27-26(34)24(18)19)25-31-30-23-10-15-9-21(15)33(23)25/h3-6,14-15,21H,7-13H2,1-2H3,(H,27,34)(H,28,29)
InChIKeyOCEHSHHCHAVTMS-UHFFFAOYSA-N
XLogP3.01
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one (CID 176836734) is 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3nnc4n3C3CC3C4)c3c2C(=O)NC3)ccc1C1CCOC1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is OCEHSHHCHAVTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32(2)12-20-16(14-7-8-35-13-14)4-6-22(29-20)28-19-5-3-17(18-11-27-26(34)24(18)19)25-31-30-23-10-15-9-21(15)33(23)25/h3-6,14-15,21H,7-13H2,1-2H3,(H,27,34)(H,28,29).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 471.57 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-4-(1,7,8-triazatricyclo[4.3.0.02,4]nona-6,8-dien-9-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).