7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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

C30H29N7O3 — CID 176836703

IUPAC7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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)ccc1C1CC(=O)N(C)C1
InChIInChI=1S/C30H29N7O3/c1-35(2)16-24-18(17-12-27(38)36(3)15-17)5-7-26(34-24)33-23-6-4-19(21-13-31-30(39)28(21)23)22-14-32-37-10-8-25-20(29(22)37)9-11-40-25/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,31,39)(H,33,34)
InChIKeyBDFXAIDOWXZMGK-UHFFFAOYSA-N
MW535.61 g/mol
LogP4.14
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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 176836703) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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 CID176836703
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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)ccc1C1CC(=O)N(C)C1
InChIInChI=1S/C30H29N7O3/c1-35(2)16-24-18(17-12-27(38)36(3)15-17)5-7-26(34-24)33-23-6-4-19(21-13-31-30(39)28(21)23)22-14-32-37-10-8-25-20(29(22)37)9-11-40-25/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,31,39)(H,33,34)
InChIKeyBDFXAIDOWXZMGK-UHFFFAOYSA-N
XLogP4.14
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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 176836703) is 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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)ccc1C1CC(=O)N(C)C1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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 BDFXAIDOWXZMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-35(2)16-24-18(17-12-27(38)36(3)15-17)5-7-26(34-24)33-23-6-4-19(21-13-31-30(39)28(21)23)22-14-32-37-10-8-25-20(29(22)37)9-11-40-25/h4-11,14,17H,12-13,15-16H2,1-3H3,(H,31,39)(H,33,34).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(1-methyl-5-oxopyrrolidin-3-yl)-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-5-oxopyrrolidin-3-yl)-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 535.61 g/mol, XLogP of 4.14, 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-(1-methyl-5-oxopyrrolidin-3-yl)-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 176836703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).