7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

C29H29N7O3 — CID 176836615

IUPAC7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOCC1
InChIInChI=1S/C29H29N7O3/c1-35(2)16-22-18(17-7-10-38-11-8-17)4-6-25(34-22)33-21-5-3-19(20-13-31-28(37)27(20)21)24-14-30-26-15-32-29-23(36(24)26)9-12-39-29/h3-6,9,12,14-15,17H,7-8,10-11,13,16H2,1-2H3,(H,31,37)(H,33,34)
InChIKeyYRAOMBIMSXWCDW-UHFFFAOYSA-N
MW523.60 g/mol
LogP4.48
Rot. Bonds6

About 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one

7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (PubChem CID 176836615) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
PubChem CID176836615
Molecular FormulaC29H29N7O3
Molecular Weight523.60 g/mol
Exact Mass523.23
IUPAC Name7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one
SMILESCN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOCC1
InChIInChI=1S/C29H29N7O3/c1-35(2)16-22-18(17-7-10-38-11-8-17)4-6-25(34-22)33-21-5-3-19(20-13-31-28(37)27(20)21)24-14-30-26-15-32-29-23(36(24)26)9-12-39-29/h3-6,9,12,14-15,17H,7-8,10-11,13,16H2,1-2H3,(H,31,37)(H,33,34)
InChIKeyYRAOMBIMSXWCDW-UHFFFAOYSA-N
XLogP4.48
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-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-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one (CID 176836615) is 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-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-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is CN(C)Cc1nc(Nc2ccc(-c3cnc4cnc5occc5n34)c3c2C(=O)NC3)ccc1C1CCOCC1.
What is the InChIKey of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is YRAOMBIMSXWCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-35(2)16-22-18(17-7-10-38-11-8-17)4-6-25(34-22)33-21-5-3-19(20-13-31-28(37)27(20)21)24-14-30-26-15-32-29-23(36(24)26)9-12-39-29/h3-6,9,12,14-15,17H,7-8,10-11,13,16H2,1-2H3,(H,31,37)(H,33,34).
What are the key properties of 7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one?
7-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 523.60 g/mol, XLogP of 4.48, 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-(oxan-4-yl)-2-pyridinyl]amino]-4-(5-oxa-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176836615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).