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[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone

C29H37N5O4S — CID 159893021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone
SMILESCc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIInChI=1S/C29H37N5O4S/c1-20-10-11-21(19-39(2,36)37)23(17-20)29(35)33-12-6-5-9-26(33)25-18-27-30-24-8-4-3-7-22(24)28(34(27)31-25)32-13-15-38-16-14-32/h10-11,17-18,26H,3-9,12-16,19H2,1-2H3
InChIKeyGUIIOZHHVFTXFL-UHFFFAOYSA-N
MW551.71 g/mol
LogP3.67
Rot. Bonds5

About [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone

[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone (PubChem CID 159893021) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone
PubChem CID159893021
Molecular FormulaC29H37N5O4S
Molecular Weight551.71 g/mol
Exact Mass551.26
IUPAC Name[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone
SMILESCc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIInChI=1S/C29H37N5O4S/c1-20-10-11-21(19-39(2,36)37)23(17-20)29(35)33-12-6-5-9-26(33)25-18-27-30-24-8-4-3-7-22(24)28(34(27)31-25)32-13-15-38-16-14-32/h10-11,17-18,26H,3-9,12-16,19H2,1-2H3
InChIKeyGUIIOZHHVFTXFL-UHFFFAOYSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone (CID 159893021) is [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone is Cc1ccc(CS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1.
What is the InChIKey of [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone?
The InChIKey is GUIIOZHHVFTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-20-10-11-21(19-39(2,36)37)23(17-20)29(35)33-12-6-5-9-26(33)25-18-27-30-24-8-4-3-7-22(24)28(34(27)31-25)32-13-15-38-16-14-32/h10-11,17-18,26H,3-9,12-16,19H2,1-2H3.
What are the key properties of [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone?
[5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone has a molecular weight of 551.71 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(methylsulfonylmethyl)phenyl]-[2-(9-morpholin-4-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 159893021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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