6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C27H35N5O5S — CID 86581687

IUPAC6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(=O)CCN3CCOCC3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H35N5O5S/c1-30-18-23(21-5-9-28-26(21)27(30)34)22-17-20(38(2,35)36)3-4-24(22)29-19-6-11-32(12-7-19)25(33)8-10-31-13-15-37-16-14-31/h3-5,9,17-19,28-29H,6-8,10-16H2,1-2H3
InChIKeyRZUAPTWACMPUSV-UHFFFAOYSA-N
MW541.67 g/mol
LogP2.06
Rot. Bonds7

About 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one

6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86581687) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86581687
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(=O)CCN3CCOCC3)CC2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H35N5O5S/c1-30-18-23(21-5-9-28-26(21)27(30)34)22-17-20(38(2,35)36)3-4-24(22)29-19-6-11-32(12-7-19)25(33)8-10-31-13-15-37-16-14-31/h3-5,9,17-19,28-29H,6-8,10-16H2,1-2H3
InChIKeyRZUAPTWACMPUSV-UHFFFAOYSA-N
XLogP2.06
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86581687) is 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCN(C(=O)CCN3CCOCC3)CC2)c2cc[nH]c2c1=O.
What is the InChIKey of 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is RZUAPTWACMPUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-30-18-23(21-5-9-28-26(21)27(30)34)22-17-20(38(2,35)36)3-4-24(22)29-19-6-11-32(12-7-19)25(33)8-10-31-13-15-37-16-14-31/h3-5,9,17-19,28-29H,6-8,10-16H2,1-2H3.
What are the key properties of 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 541.67 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[5-methylsulfonyl-2-[[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]amino]phenyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86581687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).