N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide

C28H35N3O3 — CID 58083319

IUPACN-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)ccc2cc(CNCC(C)(C)C)cnc12
InChIInChI=1S/C28H35N3O3/c1-19-25(12-9-22-14-20(16-30-26(19)22)15-29-18-28(2,3)4)31-27(32)21-7-10-23(11-8-21)34-17-24-6-5-13-33-24/h7-12,14,16,24,29H,5-6,13,15,17-18H2,1-4H3,(H,31,32)/t24-/m1/s1
InChIKeyOJBNRPWHYJLAPP-XMMPIXPASA-N
MW461.61 g/mol
LogP5.49
Rot. Bonds8

About N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide

N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide (PubChem CID 58083319) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide.

Molecular Properties

Compound NameN-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
PubChem CID58083319
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC NameN-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)ccc2cc(CNCC(C)(C)C)cnc12
InChIInChI=1S/C28H35N3O3/c1-19-25(12-9-22-14-20(16-30-26(19)22)15-29-18-28(2,3)4)31-27(32)21-7-10-23(11-8-21)34-17-24-6-5-13-33-24/h7-12,14,16,24,29H,5-6,13,15,17-18H2,1-4H3,(H,31,32)/t24-/m1/s1
InChIKeyOJBNRPWHYJLAPP-XMMPIXPASA-N
XLogP5.49
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The IUPAC name of N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide (CID 58083319) is N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide.
What is the SMILES notation for N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The canonical SMILES for N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide is Cc1c(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)ccc2cc(CNCC(C)(C)C)cnc12.
What is the InChIKey of N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
The InChIKey is OJBNRPWHYJLAPP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H35N3O3/c1-19-25(12-9-22-14-20(16-30-26(19)22)15-29-18-28(2,3)4)31-27(32)21-7-10-23(11-8-21)34-17-24-6-5-13-33-24/h7-12,14,16,24,29H,5-6,13,15,17-18H2,1-4H3,(H,31,32)/t24-/m1/s1.
What are the key properties of N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide?
N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide has a molecular weight of 461.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,2-dimethylpropylamino)methyl]-8-methylquinolin-7-yl]-4-[[(2R)-oxolan-2-yl]methoxy]benzamide is sourced from PubChem (CID 58083319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).