7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one

C30H33N7O2 — CID 176836605

IUPAC7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3ncnc4[nH]c5c(c34)CCC5)c3c2C(=O)NC3)ccc1C1CCOCC1
InChIInChI=1S/C30H33N7O2/c1-37(2)15-24-18(17-10-12-39-13-11-17)7-9-25(35-24)34-23-8-6-19(21-14-31-30(38)26(21)23)28-27-20-4-3-5-22(20)36-29(27)33-16-32-28/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,31,38)(H,34,35)(H,32,33,36)
InChIKeyHASPJLZUVMSBOB-UHFFFAOYSA-N
MW523.64 g/mol
LogP4.45
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836605) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836605
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3ncnc4[nH]c5c(c34)CCC5)c3c2C(=O)NC3)ccc1C1CCOCC1
InChIInChI=1S/C30H33N7O2/c1-37(2)15-24-18(17-10-12-39-13-11-17)7-9-25(35-24)34-23-8-6-19(21-14-31-30(38)26(21)23)28-27-20-4-3-5-22(20)36-29(27)33-16-32-28/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,31,38)(H,34,35)(H,32,33,36)
InChIKeyHASPJLZUVMSBOB-UHFFFAOYSA-N
XLogP4.45
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-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-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one (CID 176836605) is 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3ncnc4[nH]c5c(c34)CCC5)c3c2C(=O)NC3)ccc1C1CCOCC1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is HASPJLZUVMSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-37(2)15-24-18(17-10-12-39-13-11-17)7-9-25(35-24)34-23-8-6-19(21-14-31-30(38)26(21)23)28-27-20-4-3-5-22(20)36-29(27)33-16-32-28/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,31,38)(H,34,35)(H,32,33,36).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 523.64 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(7,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).