methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H32BrN5O3 — CID 129040947

IUPACmethyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(-c4ccnc(-c5ccc6c(cnn6C)c5)c4)n3CCN2)c1Br
InChIInChI=1S/C31H32BrN5O3/c1-17-25(29(30(38)39-6)40-31(2,3)4)26(32)21-15-24(37-12-11-34-27(17)28(21)37)19-9-10-33-22(14-19)18-7-8-23-20(13-18)16-35-36(23)5/h7-10,13-16,29,34H,11-12H2,1-6H3/t29-/m0/s1
InChIKeyCQPFQYIAKXJLIY-LJAQVGFWSA-N
MW602.53 g/mol
LogP6.78
Rot. Bonds5

About methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129040947) has the molecular formula C31H32BrN5O3 and a molecular weight of 602.53 g/mol. Its IUPAC name is methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129040947
Molecular FormulaC31H32BrN5O3
Molecular Weight602.53 g/mol
Exact Mass601.17
IUPAC Namemethyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(-c4ccnc(-c5ccc6c(cnn6C)c5)c4)n3CCN2)c1Br
InChIInChI=1S/C31H32BrN5O3/c1-17-25(29(30(38)39-6)40-31(2,3)4)26(32)21-15-24(37-12-11-34-27(17)28(21)37)19-9-10-33-22(14-19)18-7-8-23-20(13-18)16-35-36(23)5/h7-10,13-16,29,34H,11-12H2,1-6H3/t29-/m0/s1
InChIKeyCQPFQYIAKXJLIY-LJAQVGFWSA-N
XLogP6.78
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.53
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129040947) is methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c3c(cc(-c4ccnc(-c5ccc6c(cnn6C)c5)c4)n3CCN2)c1Br.
What is the InChIKey of methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CQPFQYIAKXJLIY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32BrN5O3/c1-17-25(29(30(38)39-6)40-31(2,3)4)26(32)21-15-24(37-12-11-34-27(17)28(21)37)19-9-10-33-22(14-19)18-7-8-23-20(13-18)16-35-36(23)5/h7-10,13-16,29,34H,11-12H2,1-6H3/t29-/m0/s1.
What are the key properties of methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 602.53 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-bromo-7-methyl-2-[2-(1-methylindazol-5-yl)-4-pyridinyl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129040947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).