2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide

C25H31N5O — CID 46888759

IUPAC2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide
SMILESCN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C25H31N5O/c1-29(2)17-24(31)28-15-21-20-11-5-4-8-19(20)14-27-22(21)16-30(3)23-12-6-9-18-10-7-13-26-25(18)23/h4-5,7-8,10-11,13-14,23H,6,9,12,15-17H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyIEKWKJWERXTPMS-QHCPKHFHSA-N
MW417.56 g/mol
LogP3.32
Rot. Bonds7

About 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide

2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide (PubChem CID 46888759) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide
PubChem CID46888759
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide
SMILESCN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C25H31N5O/c1-29(2)17-24(31)28-15-21-20-11-5-4-8-19(20)14-27-22(21)16-30(3)23-12-6-9-18-10-7-13-26-25(18)23/h4-5,7-8,10-11,13-14,23H,6,9,12,15-17H2,1-3H3,(H,28,31)/t23-/m0/s1
InChIKeyIEKWKJWERXTPMS-QHCPKHFHSA-N
XLogP3.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide (CID 46888759) is 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide is CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12.
What is the InChIKey of 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide?
The InChIKey is IEKWKJWERXTPMS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O/c1-29(2)17-24(31)28-15-21-20-11-5-4-8-19(20)14-27-22(21)16-30(3)23-12-6-9-18-10-7-13-26-25(18)23/h4-5,7-8,10-11,13-14,23H,6,9,12,15-17H2,1-3H3,(H,28,31)/t23-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide?
2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide has a molecular weight of 417.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]acetamide is sourced from PubChem (CID 46888759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).