methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C35H45N5O4 — CID 134407194

About methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 134407194) has the molecular formula C35H45N5O4 and a molecular weight of 599.78 g/mol. Its IUPAC name is methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 Name: methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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: 134407194
• Molecular Formula: C35H45N5O4
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.35
• IUPAC Name: methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCCCc1cc2c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c3c2n1CCN3c1ncc(OCCN)cn1
• InChI: InChI=1S/C35H45N5O4/c1-8-9-10-25-19-27-29(24-13-11-22(2)12-14-24)28(32(33(41)42-7)44-35(4,5)6)23(3)30-31(27)39(25)16-17-40(30)34-37-20-26(21-38-34)43-18-15-36/h11-14,19-21,32H,8-10,15-18,36H2,1-7H3/t32-/m0/s1
• InChIKey: FVFRKZOQZKZQIF-YTTGMZPUSA-N
• XLogP: 6.58
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 134407194) is methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 CCCCc1cc2c(-c3ccc(C)cc3)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c3c2n1CCN3c1ncc(OCCN)cn1.

What is the InChIKey of methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 FVFRKZOQZKZQIF-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H45N5O4/c1-8-9-10-25-19-27-29(24-13-11-22(2)12-14-24)28(32(33(41)42-7)44-35(4,5)6)23(3)30-31(27)39(25)16-17-40(30)34-37-20-26(21-38-34)43-18-15-36/h11-14,19-21,32H,8-10,15-18,36H2,1-7H3/t32-/m0/s1.

What are the key properties of methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 599.78 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-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 134407194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).