[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid

C27H35N5O6S — CID 138688378

About [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid

[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid (PubChem CID 138688378) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
• PubChem CID: 138688378
• Molecular Formula: C27H35N5O6S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid
• SMILES: CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(CN(C)C(=O)O)cc3n2)n1
• InChI: InChI=1S/C27H35N5O6S/c1-4-20-17-38-12-9-32(20)25-14-18(27(39(3,35)36)7-10-37-11-8-27)13-23(30-25)22-6-5-21-24(29-22)15-19(28-21)16-31(2)26(33)34/h5-6,13-15,20,28H,4,7-12,16-17H2,1-3H3,(H,33,34)/t20-/m0/s1
• InChIKey: UXBOOKFNTJKASY-FQEVSTJZSA-N
• XLogP: 3.40
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid?

The IUPAC name of [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid (CID 138688378) is [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid.

What is the SMILES notation for [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid?

The canonical SMILES for [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid is CC[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CCOCC2)cc(-c2ccc3[nH]c(CN(C)C(=O)O)cc3n2)n1.

What is the InChIKey of [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid?

The InChIKey is UXBOOKFNTJKASY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-4-20-17-38-12-9-32(20)25-14-18(27(39(3,35)36)7-10-37-11-8-27)13-23(30-25)22-6-5-21-24(29-22)15-19(28-21)16-31(2)26(33)34/h5-6,13-15,20,28H,4,7-12,16-17H2,1-3H3,(H,33,34)/t20-/m0/s1.

What are the key properties of [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid?

[5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid has a molecular weight of 557.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[6-[(3S)-3-ethylmorpholin-4-yl]-4-(4-methylsulfonyloxan-4-yl)-2-pyridinyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 138688378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).