7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one

C31H27N7O3 — CID 176836704

IUPAC7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C31H27N7O3/c1-36(2)17-25-19(18-8-11-37(3)28(39)14-18)5-7-27(35-25)34-24-6-4-20(22-15-32-31(40)29(22)24)23-16-33-38-12-9-26-21(30(23)38)10-13-41-26/h4-14,16H,15,17H2,1-3H3,(H,32,40)(H,34,35)
InChIKeyAQCMZNNDNNBSLZ-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.56
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836704) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836704
Molecular FormulaC31H27N7O3
Molecular Weight545.60 g/mol
Exact Mass545.22
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1-c1ccn(C)c(=O)c1
InChIInChI=1S/C31H27N7O3/c1-36(2)17-25-19(18-8-11-37(3)28(39)14-18)5-7-27(35-25)34-24-6-4-20(22-15-32-31(40)29(22)24)23-16-33-38-12-9-26-21(30(23)38)10-13-41-26/h4-14,16H,15,17H2,1-3H3,(H,32,40)(H,34,35)
InChIKeyAQCMZNNDNNBSLZ-UHFFFAOYSA-N
XLogP4.56
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-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-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one (CID 176836704) is 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)ccc1-c1ccn(C)c(=O)c1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is AQCMZNNDNNBSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-36(2)17-25-19(18-8-11-37(3)28(39)14-18)5-7-27(35-25)34-24-6-4-20(22-15-32-31(40)29(22)24)23-16-33-38-12-9-26-21(30(23)38)10-13-41-26/h4-14,16H,15,17H2,1-3H3,(H,32,40)(H,34,35).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 545.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-2-oxo-4-pyridinyl)-2-pyridinyl]amino]-4-(10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).