[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate

C33H37N7O5 — CID 118116992

IUPAC[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cccc(OCCN)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C33H37N7O5/c1-20(41)45-19-24-23(22-14-25(31(42)38(4)18-22)36-28-6-5-7-29(37-28)44-13-9-34)8-10-35-30(24)40-12-11-39-26(32(40)43)15-21-16-33(2,3)17-27(21)39/h5-8,10,14-15,18H,9,11-13,16-17,19,34H2,1-4H3,(H,36,37)
InChIKeyBNVPJXXFZNDCMP-UHFFFAOYSA-N
MW611.70 g/mol
LogP3.57
Rot. Bonds9

About [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate

[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate (PubChem CID 118116992) has the molecular formula C33H37N7O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
PubChem CID118116992
Molecular FormulaC33H37N7O5
Molecular Weight611.70 g/mol
Exact Mass611.29
IUPAC Name[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cccc(OCCN)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C33H37N7O5/c1-20(41)45-19-24-23(22-14-25(31(42)38(4)18-22)36-28-6-5-7-29(37-28)44-13-9-34)8-10-35-30(24)40-12-11-39-26(32(40)43)15-21-16-33(2,3)17-27(21)39/h5-8,10,14-15,18H,9,11-13,16-17,19,34H2,1-4H3,(H,36,37)
InChIKeyBNVPJXXFZNDCMP-UHFFFAOYSA-N
XLogP3.57
TPSA146.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate (CID 118116992) is [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cccc(OCCN)n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
The InChIKey is BNVPJXXFZNDCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5/c1-20(41)45-19-24-23(22-14-25(31(42)38(4)18-22)36-28-6-5-7-29(37-28)44-13-9-34)8-10-35-30(24)40-12-11-39-26(32(40)43)15-21-16-33(2,3)17-27(21)39/h5-8,10,14-15,18H,9,11-13,16-17,19,34H2,1-4H3,(H,36,37).
What are the key properties of [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate?
[4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate has a molecular weight of 611.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[6-(2-aminoethoxy)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 118116992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).