8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one

C32H37N5O3S — CID 58093958

IUPAC8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4ccc(CN5CCCC5)c(S(C)(=O)=O)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C32H37N5O3S/c1-36-17-12-23(13-18-36)22-7-9-27(10-8-22)34-31-30-25(11-14-33-32(30)38)19-28(35-31)24-5-6-26(21-37-15-3-4-16-37)29(20-24)41(2,39)40/h5-11,14,19-20,23H,3-4,12-13,15-18,21H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyMHUFZIHEKPBJET-UHFFFAOYSA-N
MW571.75 g/mol
LogP5.14
Rot. Bonds7

About 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one

8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one (PubChem CID 58093958) has the molecular formula C32H37N5O3S and a molecular weight of 571.75 g/mol. Its IUPAC name is 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one
PubChem CID58093958
Molecular FormulaC32H37N5O3S
Molecular Weight571.75 g/mol
Exact Mass571.26
IUPAC Name8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one
SMILESCN1CCC(c2ccc(Nc3nc(-c4ccc(CN5CCCC5)c(S(C)(=O)=O)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C32H37N5O3S/c1-36-17-12-23(13-18-36)22-7-9-27(10-8-22)34-31-30-25(11-14-33-32(30)38)19-28(35-31)24-5-6-26(21-37-15-3-4-16-37)29(20-24)41(2,39)40/h5-11,14,19-20,23H,3-4,12-13,15-18,21H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyMHUFZIHEKPBJET-UHFFFAOYSA-N
XLogP5.14
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-(1-methylpiperidin-4-yl)anilino]-6-(6-methyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 58094511
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(5-methylsulfonyl-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 66887444
8-[4-(1-methylpiperidin-4-yl)anilino]-6-[1-(2-methylpropyl)pyrazol-4-yl]-2H-2,7-naphthyridin-1-one
CID 58094243
8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one
CID 58093773
8-[4-[1-(2-hydroxyethyl)piperidin-4-yl]anilino]-6-(1-methylpyrazol-4-yl)-2H-2,7-naphthyridin-1-one
CID 58093803
6-(2,4-dimethoxypyrimidin-5-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
CID 66888290
6-(5-ethylsulfonyl-3-pyridinyl)-8-[4-(1-methylsulfonylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one
CID 58094689
6-(1H-indol-5-yl)-8-[4-[1-(1-oxoprop-1-en-2-yl)piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 143841236
6-(6-methyl-3-pyridinyl)-8-[4-[1-[(Z)-pent-2-en-2-yl]piperidin-4-yl]anilino]-2H-2,7-naphthyridin-1-one
CID 143841231
6-(4-methyl-5-methylsulfonyl-3-pyridinyl)-8-(4-piperidin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 66886964
6-(1-methylpyrazol-4-yl)-8-(4-piperidin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58094659
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(5-hydroxy-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 143841447

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one (CID 58093958) is 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one is CN1CCC(c2ccc(Nc3nc(-c4ccc(CN5CCCC5)c(S(C)(=O)=O)c4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one?
The InChIKey is MHUFZIHEKPBJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3S/c1-36-17-12-23(13-18-36)22-7-9-27(10-8-22)34-31-30-25(11-14-33-32(30)38)19-28(35-31)24-5-6-26(21-37-15-3-4-16-37)29(20-24)41(2,39)40/h5-11,14,19-20,23H,3-4,12-13,15-18,21H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one?
8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one has a molecular weight of 571.75 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-methylsulfonyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 58093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).