2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone

C31H38ClN5O4S — CID 46908020

About 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone

2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone (PubChem CID 46908020) has the molecular formula C31H38ClN5O4S and a molecular weight of 612.20 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
• PubChem CID: 46908020
• Molecular Formula: C31H38ClN5O4S
• Molecular Weight: 612.20 g/mol
• Exact Mass: 611.23
• IUPAC Name: 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
• SMILES: Cc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2
• InChI: InChI=1S/C31H38ClN5O4S/c1-24-4-2-5-26(32)30(24)42(39,40)37-21-20-35-15-3-6-27(35)28(37)22-41-23-29(38)36-18-11-31(12-19-36)9-16-34(17-10-31)25-7-13-33-14-8-25/h2-8,13-15,28H,9-12,16-23H2,1H3
• InChIKey: RUOZVZVHASITMK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 87.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.20
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone?

The IUPAC name of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone (CID 46908020) is 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone.

What is the SMILES notation for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone?

The canonical SMILES for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone is Cc1cccc(Cl)c1S(=O)(=O)N1CCn2cccc2C1COCC(=O)N1CCC2(CC1)CCN(c1ccncc1)CC2.

What is the InChIKey of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone?

The InChIKey is RUOZVZVHASITMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O4S/c1-24-4-2-5-26(32)30(24)42(39,40)37-21-20-35-15-3-6-27(35)28(37)22-41-23-29(38)36-18-11-31(12-19-36)9-16-34(17-10-31)25-7-13-33-14-8-25/h2-8,13-15,28H,9-12,16-23H2,1H3.

What are the key properties of 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone?

2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone has a molecular weight of 612.20 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-chloro-6-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-1-yl]methoxy]-1-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)ethanone is sourced from PubChem (CID 46908020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).