N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

C28H33N3O4 — CID 66726868

IUPACN-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)ccc2cc(CNCC3(C)COC3)cnc12
InChIInChI=1S/C28H33N3O4/c1-19-25(31-27(32)21-5-8-23(9-6-21)35-15-24-4-3-11-34-24)10-7-22-12-20(14-30-26(19)22)13-29-16-28(2)17-33-18-28/h5-10,12,14,24,29H,3-4,11,13,15-18H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeySLBAOEMBMJMNCS-DEOSSOPVSA-N
MW475.59 g/mol
LogP4.48
Rot. Bonds9

About N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide

N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (PubChem CID 66726868) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
PubChem CID66726868
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)ccc2cc(CNCC3(C)COC3)cnc12
InChIInChI=1S/C28H33N3O4/c1-19-25(31-27(32)21-5-8-23(9-6-21)35-15-24-4-3-11-34-24)10-7-22-12-20(14-30-26(19)22)13-29-16-28(2)17-33-18-28/h5-10,12,14,24,29H,3-4,11,13,15-18H2,1-2H3,(H,31,32)/t24-/m0/s1
InChIKeySLBAOEMBMJMNCS-DEOSSOPVSA-N
XLogP4.48
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide (CID 66726868) is N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is Cc1c(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)ccc2cc(CNCC3(C)COC3)cnc12.
What is the InChIKey of N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is SLBAOEMBMJMNCS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-25(31-27(32)21-5-8-23(9-6-21)35-15-24-4-3-11-34-24)10-7-22-12-20(14-30-26(19)22)13-29-16-28(2)17-33-18-28/h5-10,12,14,24,29H,3-4,11,13,15-18H2,1-2H3,(H,31,32)/t24-/m0/s1.
What are the key properties of N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide?
N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 475.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-methyl-3-[[(3-methyloxetan-3-yl)methylamino]methyl]quinolin-7-yl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 66726868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).