11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one

C35H38N8O5 — CID 164749689

IUPAC11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)COCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H38N8O5/c1-22-16-40(26-20-48-21-26)8-9-41(22)25-3-4-32(37-15-25)38-29-13-23(17-39(2)34(29)45)27-5-7-36-33(28(27)18-44)43-11-10-42-30-6-12-47-19-24(30)14-31(42)35(43)46/h3-5,7,10-11,13-15,17,22,26,44H,6,8-9,12,16,18-21H2,1-2H3,(H,37,38)/t22-/m0/s1
InChIKeyXUODVJWUEIJHSD-QFIPXVFZSA-N
MW650.74 g/mol
LogP2.46
Rot. Bonds7

About 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one

11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one (PubChem CID 164749689) has the molecular formula C35H38N8O5 and a molecular weight of 650.74 g/mol. Its IUPAC name is 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one.

Molecular Properties

Compound Name11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one
PubChem CID164749689
Molecular FormulaC35H38N8O5
Molecular Weight650.74 g/mol
Exact Mass650.30
IUPAC Name11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)COCC6)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H38N8O5/c1-22-16-40(26-20-48-21-26)8-9-41(22)25-3-4-32(37-15-25)38-29-13-23(17-39(2)34(29)45)27-5-7-36-33(28(27)18-44)43-11-10-42-30-6-12-47-19-24(30)14-31(42)35(43)46/h3-5,7,10-11,13-15,17,22,26,44H,6,8-9,12,16,18-21H2,1-2H3,(H,37,38)/t22-/m0/s1
InChIKeyXUODVJWUEIJHSD-QFIPXVFZSA-N
XLogP2.46
TPSA131.39 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one?
The IUPAC name of 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one (CID 164749689) is 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one.
What is the SMILES notation for 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one?
The canonical SMILES for 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)COCC6)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one?
The InChIKey is XUODVJWUEIJHSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H38N8O5/c1-22-16-40(26-20-48-21-26)8-9-41(22)25-3-4-32(37-15-25)38-29-13-23(17-39(2)34(29)45)27-5-7-36-33(28(27)18-44)43-11-10-42-30-6-12-47-19-24(30)14-31(42)35(43)46/h3-5,7,10-11,13-15,17,22,26,44H,6,8-9,12,16,18-21H2,1-2H3,(H,37,38)/t22-/m0/s1.
What are the key properties of 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one?
11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one has a molecular weight of 650.74 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-5-oxa-1,11-diazatricyclo[7.4.0.02,7]trideca-2(7),8,12-trien-10-one is sourced from PubChem (CID 164749689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).