(2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H46N6O5 — CID 86579185

About (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86579185) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 86579185
• Molecular Formula: C37H46N6O5
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.35
• IUPAC Name: (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2c(cc(-c3ccnc(N4CCCN(C5COC5)CC4)c3)n2C)c(-c2ccc3c(c2C)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H46N6O5/c1-22-26(8-9-29-33(22)39-12-17-47-29)32-27-19-28(41(6)35(27)40-23(2)31(32)34(36(44)45)48-37(3,4)5)24-10-11-38-30(18-24)43-14-7-13-42(15-16-43)25-20-46-21-25/h8-11,18-19,25,34,39H,7,12-17,20-21H2,1-6H3,(H,44,45)/t34-/m0/s1
• InChIKey: JAHLFYBSGYRWCS-UMSFTDKQSA-N
• XLogP: 5.58
• TPSA: 114.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86579185) is (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(N4CCCN(C5COC5)CC4)c3)n2C)c(-c2ccc3c(c2C)NCCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is JAHLFYBSGYRWCS-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-22-26(8-9-29-33(22)39-12-17-47-29)32-27-19-28(41(6)35(27)40-23(2)31(32)34(36(44)45)48-37(3,4)5)24-10-11-38-30(18-24)43-14-7-13-42(15-16-43)25-20-46-21-25/h8-11,18-19,25,34,39H,7,12-17,20-21H2,1-6H3,(H,44,45)/t34-/m0/s1.

What are the key properties of (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 654.81 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86579185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).