pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone

C29H23N5O3S — CID 68879048

IUPACpyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)c1)c1ccccn1
InChIInChI=1S/C29H23N5O3S/c35-28(27-10-3-4-13-30-27)21-7-5-8-24(17-21)38(36,37)34-15-12-25-22(19-34)11-14-31-29(25)33-23-16-20-6-1-2-9-26(20)32-18-23/h1-11,13-14,16-18H,12,15,19H2,(H,31,33)
InChIKeyPKHQJYODEKTTTI-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.75
Rot. Bonds6

About pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone

pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone (PubChem CID 68879048) has the molecular formula C29H23N5O3S and a molecular weight of 521.60 g/mol. Its IUPAC name is pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone.

Molecular Properties

Compound Namepyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone
PubChem CID68879048
Molecular FormulaC29H23N5O3S
Molecular Weight521.60 g/mol
Exact Mass521.15
IUPAC Namepyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)c1)c1ccccn1
InChIInChI=1S/C29H23N5O3S/c35-28(27-10-3-4-13-30-27)21-7-5-8-24(17-21)38(36,37)34-15-12-25-22(19-34)11-14-31-29(25)33-23-16-20-6-1-2-9-26(20)32-18-23/h1-11,13-14,16-18H,12,15,19H2,(H,31,33)
InChIKeyPKHQJYODEKTTTI-UHFFFAOYSA-N
XLogP4.75
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone?
The IUPAC name of pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone (CID 68879048) is pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone.
What is the SMILES notation for pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone?
The canonical SMILES for pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone is O=C(c1cccc(S(=O)(=O)N2CCc3c(ccnc3Nc3cnc4ccccc4c3)C2)c1)c1ccccn1.
What is the InChIKey of pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone?
The InChIKey is PKHQJYODEKTTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O3S/c35-28(27-10-3-4-13-30-27)21-7-5-8-24(17-21)38(36,37)34-15-12-25-22(19-34)11-14-31-29(25)33-23-16-20-6-1-2-9-26(20)32-18-23/h1-11,13-14,16-18H,12,15,19H2,(H,31,33).
What are the key properties of pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone?
pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone has a molecular weight of 521.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-[3-[[5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]sulfonyl]phenyl]methanone is sourced from PubChem (CID 68879048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).