7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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

C27H26N6O3S — CID 176836559

IUPAC7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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
SMILESCNCc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)sc1C1CCOCC1
InChIInChI=1S/C27H26N6O3S/c1-28-14-21-25(15-5-9-35-10-6-15)37-27(32-21)31-20-3-2-16(18-12-29-26(34)23(18)20)19-13-30-33-8-4-22-17(24(19)33)7-11-36-22/h2-4,7-8,11,13,15,28H,5-6,9-10,12,14H2,1H3,(H,29,34)(H,31,32)
InChIKeySGGVLXQWZSXANS-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.80
Rot. Bonds6

About 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 176836559) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 CID176836559
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Name7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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
SMILESCNCc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)sc1C1CCOCC1
InChIInChI=1S/C27H26N6O3S/c1-28-14-21-25(15-5-9-35-10-6-15)37-27(32-21)31-20-3-2-16(18-12-29-26(34)23(18)20)19-13-30-33-8-4-22-17(24(19)33)7-11-36-22/h2-4,7-8,11,13,15,28H,5-6,9-10,12,14H2,1H3,(H,29,34)(H,31,32)
InChIKeySGGVLXQWZSXANS-UHFFFAOYSA-N
XLogP4.80
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 176836559) is 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 CNCc1nc(Nc2ccc(-c3cnn4ccc5occc5c34)c3c2C(=O)NC3)sc1C1CCOCC1.
What is the InChIKey of 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 SGGVLXQWZSXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-28-14-21-25(15-5-9-35-10-6-15)37-27(32-21)31-20-3-2-16(18-12-29-26(34)23(18)20)19-13-30-33-8-4-22-17(24(19)33)7-11-36-22/h2-4,7-8,11,13,15,28H,5-6,9-10,12,14H2,1H3,(H,29,34)(H,31,32).
What are the key properties of 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 514.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(methylaminomethyl)-5-(oxan-4-yl)-1,3-thiazol-2-yl]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 176836559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).