N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide

C29H35N3O4S — CID 164621679

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC(C)C)cc43)cc2)nc1
InChIInChI=1S/C29H35N3O4S/c1-4-37(34,35)27-14-12-25(30-20-27)19-31-29(33)24-9-7-22(8-10-24)15-17-32-16-5-6-23-11-13-26(18-28(23)32)36-21(2)3/h7-14,18,20-21H,4-6,15-17,19H2,1-3H3,(H,31,33)
InChIKeyLWQMTZIDEGMCBX-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.59
Rot. Bonds10

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide (PubChem CID 164621679) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
PubChem CID164621679
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC(C)C)cc43)cc2)nc1
InChIInChI=1S/C29H35N3O4S/c1-4-37(34,35)27-14-12-25(30-20-27)19-31-29(33)24-9-7-22(8-10-24)15-17-32-16-5-6-23-11-13-26(18-28(23)32)36-21(2)3/h7-14,18,20-21H,4-6,15-17,19H2,1-3H3,(H,31,33)
InChIKeyLWQMTZIDEGMCBX-UHFFFAOYSA-N
XLogP4.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide (CID 164621679) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC(C)C)cc43)cc2)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide?
The InChIKey is LWQMTZIDEGMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-4-37(34,35)27-14-12-25(30-20-27)19-31-29(33)24-9-7-22(8-10-24)15-17-32-16-5-6-23-11-13-26(18-28(23)32)36-21(2)3/h7-14,18,20-21H,4-6,15-17,19H2,1-3H3,(H,31,33).
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide has a molecular weight of 521.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-[2-(7-propan-2-yloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]benzamide is sourced from PubChem (CID 164621679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).