N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide

C27H31N3O3 — CID 58083272

IUPACN-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CCCO3)cc2)ccc2cc(CNCC3CC3)cnc12
InChIInChI=1S/C27H31N3O3/c1-18-25(11-8-22-13-20(16-29-26(18)22)15-28-14-19-4-5-19)30-27(31)21-6-9-23(10-7-21)33-17-24-3-2-12-32-24/h6-11,13,16,19,24,28H,2-5,12,14-15,17H2,1H3,(H,30,31)
InChIKeyRAVBLQQUERXFIZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.85
Rot. Bonds9

About N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 58083272) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID58083272
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESCc1c(NC(=O)c2ccc(OCC3CCCO3)cc2)ccc2cc(CNCC3CC3)cnc12
InChIInChI=1S/C27H31N3O3/c1-18-25(11-8-22-13-20(16-29-26(18)22)15-28-14-19-4-5-19)30-27(31)21-6-9-23(10-7-21)33-17-24-3-2-12-32-24/h6-11,13,16,19,24,28H,2-5,12,14-15,17H2,1H3,(H,30,31)
InChIKeyRAVBLQQUERXFIZ-UHFFFAOYSA-N
XLogP4.85
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 58083298
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
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-[(butan-2-ylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 58083283
4-(cyclopropylmethoxy)-N-[8-methyl-3-[(4-methylsulfonylbutylamino)methyl]quinolin-7-yl]benzamide
CID 58111639
4-(cyclopropylmethoxy)-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18435902
4-(cyclopropylmethoxy)-N-[3-[[3-(1,1-difluoroethylsulfonyl)propylamino]methyl]-8-methylquinolin-7-yl]benzamide
CID 58111701
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(3-methylsulfanylpropylamino)methyl]quinolin-7-yl]benzamide
CID 58111630
4-(2-cyclopropylethoxy)-N-[8-methyl-3-[(thian-4-ylamino)methyl]quinolin-7-yl]benzamide
CID 58111661
N-(3-formyl-8-methylquinolin-7-yl)-4-(oxolan-3-ylmethoxy)benzamide
CID 87126681

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 58083272) is N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide is Cc1c(NC(=O)c2ccc(OCC3CCCO3)cc2)ccc2cc(CNCC3CC3)cnc12.
What is the InChIKey of N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is RAVBLQQUERXFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18-25(11-8-22-13-20(16-29-26(18)22)15-28-14-19-4-5-19)30-27(31)21-6-9-23(10-7-21)33-17-24-3-2-12-32-24/h6-11,13,16,19,24,28H,2-5,12,14-15,17H2,1H3,(H,30,31).
What are the key properties of N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 445.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(cyclopropylmethylamino)methyl]-8-methylquinolin-7-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 58083272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).