4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide

C27H33N3O4S — CID 58111639

IUPAC4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCCS(C)(=O)=O)cnc12
InChIInChI=1S/C27H33N3O4S/c1-19-25(30-27(31)22-7-10-24(11-8-22)34-18-20-5-6-20)12-9-23-15-21(17-29-26(19)23)16-28-13-3-4-14-35(2,32)33/h7-12,15,17,20,28H,3-6,13-14,16,18H2,1-2H3,(H,30,31)
InChIKeyGFUHGEBLQHSMGQ-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.50
Rot. Bonds12

About 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide

4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide (PubChem CID 58111639) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
PubChem CID58111639
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCCS(C)(=O)=O)cnc12
InChIInChI=1S/C27H33N3O4S/c1-19-25(30-27(31)22-7-10-24(11-8-22)34-18-20-5-6-20)12-9-23-15-21(17-29-26(19)23)16-28-13-3-4-14-35(2,32)33/h7-12,15,17,20,28H,3-6,13-14,16,18H2,1-2H3,(H,30,31)
InChIKeyGFUHGEBLQHSMGQ-UHFFFAOYSA-N
XLogP4.50
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
CID 58111701
4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide
CID 58111668
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
CID 58111630
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083272
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
N-[8-methyl-3-[(2-methylpropylamino)methyl]quinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083280
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083319
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111661
N-[3-[[(2-methoxy-2-methylpropyl)amino]methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083323
N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 66726868
N-(3-formyl-8-methylquinolin-7-yl)-4-(oxolan-3-ylmethoxy)benzamide
CID 87126681

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide (CID 58111639) is 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(CNCCCCS(C)(=O)=O)cnc12.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide?
The InChIKey is GFUHGEBLQHSMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19-25(30-27(31)22-7-10-24(11-8-22)34-18-20-5-6-20)12-9-23-15-21(17-29-26(19)23)16-28-13-3-4-14-35(2,32)33/h7-12,15,17,20,28H,3-6,13-14,16,18H2,1-2H3,(H,30,31).
What are the key properties of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide?
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide has a molecular weight of 495.65 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide is sourced from PubChem (CID 58111639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).