10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C38H42N8O4 — CID 164749646

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3CCC4C3CCN4C3COC3)cn2)c1=O
InChIInChI=1S/C38H42N8O4/c1-38(2)16-23-15-32-37(49)46(13-12-45(32)33(23)17-38)35-28(20-47)27(6-9-39-35)24-14-29(36(48)42(3)19-24)41-34-5-4-25(18-40-34)43-10-7-31-30(43)8-11-44(31)26-21-50-22-26/h4-6,9,12-15,18-19,26,30-31,47H,7-8,10-11,16-17,20-22H2,1-3H3,(H,40,41)
InChIKeyJGPCWVPLEBJPIK-UHFFFAOYSA-N
MW674.81 g/mol
LogP3.66
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749646) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749646
Molecular FormulaC38H42N8O4
Molecular Weight674.81 g/mol
Exact Mass674.33
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3CCC4C3CCN4C3COC3)cn2)c1=O
InChIInChI=1S/C38H42N8O4/c1-38(2)16-23-15-32-37(49)46(13-12-45(32)33(23)17-38)35-28(20-47)27(6-9-39-35)24-14-29(36(48)42(3)19-24)41-34-5-4-25(18-40-34)43-10-7-31-30(43)8-11-44(31)26-21-50-22-26/h4-6,9,12-15,18-19,26,30-31,47H,7-8,10-11,16-17,20-22H2,1-3H3,(H,40,41)
InChIKeyJGPCWVPLEBJPIK-UHFFFAOYSA-N
XLogP3.66
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749646) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cn1cc(-c2ccnc(-n3ccn4c5c(cc4c3=O)CC(C)(C)C5)c2CO)cc(Nc2ccc(N3CCC4C3CCN4C3COC3)cn2)c1=O.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is JGPCWVPLEBJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-38(2)16-23-15-32-37(49)46(13-12-45(32)33(23)17-38)35-28(20-47)27(6-9-39-35)24-14-29(36(48)42(3)19-24)41-34-5-4-25(18-40-34)43-10-7-31-30(43)8-11-44(31)26-21-50-22-26/h4-6,9,12-15,18-19,26,30-31,47H,7-8,10-11,16-17,20-22H2,1-3H3,(H,40,41).
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 674.81 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[1-(oxetan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).