4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide

C27H33N3O4S — CID 58111668

IUPAC4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCCCS(C)(=O)=O)cnc12
InChIInChI=1S/C27H33N3O4S/c1-18-25(30-27(31)21-7-10-24(11-8-21)34-17-20-5-6-20)12-9-22-15-23(16-29-26(18)22)19(2)28-13-4-14-35(3,32)33/h7-12,15-16,19-20,28H,4-6,13-14,17H2,1-3H3,(H,30,31)
InChIKeyUTLLEEFDWAPTBF-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.67
Rot. Bonds11

About 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide

4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide (PubChem CID 58111668) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide
PubChem CID58111668
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCCCS(C)(=O)=O)cnc12
InChIInChI=1S/C27H33N3O4S/c1-18-25(30-27(31)21-7-10-24(11-8-21)34-17-20-5-6-20)12-9-22-15-23(16-29-26(18)22)19(2)28-13-4-14-35(3,32)33/h7-12,15-16,19-20,28H,4-6,13-14,17H2,1-3H3,(H,30,31)
InChIKeyUTLLEEFDWAPTBF-UHFFFAOYSA-N
XLogP4.67
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide?
The IUPAC name of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide (CID 58111668) is 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide?
The canonical SMILES for 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)ccc2cc(C(C)NCCCS(C)(=O)=O)cnc12.
What is the InChIKey of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide?
The InChIKey is UTLLEEFDWAPTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-18-25(30-27(31)21-7-10-24(11-8-21)34-17-20-5-6-20)12-9-22-15-23(16-29-26(18)22)19(2)28-13-4-14-35(3,32)33/h7-12,15-16,19-20,28H,4-6,13-14,17H2,1-3H3,(H,30,31).
What are the key properties of 4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide?
4-(cyclopropylmethoxy)-N-[8-methyl-3-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide has a molecular weight of 495.65 g/mol, XLogP of 4.67, 11 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-[1-(3-methylsulfonylpropylamino)ethyl]quinolin-7-yl]benzamide is sourced from PubChem (CID 58111668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).