N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

C21H29N5O — CID 166702475

IUPACN-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILES[H]/N=C/C(CNC)c1ccc2cnc(NC(=O)CN3CCC(C)CC3)cc2c1
InChIInChI=1S/C21H29N5O/c1-15-5-7-26(8-6-15)14-21(27)25-20-10-18-9-16(19(11-22)12-23-2)3-4-17(18)13-24-20/h3-4,9-11,13,15,19,22-23H,5-8,12,14H2,1-2H3,(H,24,25,27)/b22-11+
InChIKeyDQYDTOBNVPAWOB-SSDVNMTOSA-N
MW367.50 g/mol
LogP2.86
Rot. Bonds7

About N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide

N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (PubChem CID 166702475) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
PubChem CID166702475
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide
SMILES[H]/N=C/C(CNC)c1ccc2cnc(NC(=O)CN3CCC(C)CC3)cc2c1
InChIInChI=1S/C21H29N5O/c1-15-5-7-26(8-6-15)14-21(27)25-20-10-18-9-16(19(11-22)12-23-2)3-4-17(18)13-24-20/h3-4,9-11,13,15,19,22-23H,5-8,12,14H2,1-2H3,(H,24,25,27)/b22-11+
InChIKeyDQYDTOBNVPAWOB-SSDVNMTOSA-N
XLogP2.86
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[6-(2-methyl-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide
CID 166955080
6-(3-methylimidazol-4-yl)-N-[3-(4-methylpiperidin-1-yl)prop-1-en-2-yl]isoquinolin-3-amine
CID 166954769
2-(4-hydroxypiperidin-1-yl)-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138590290
2-morpholin-4-yl-N-(6-pyridazin-3-ylisoquinolin-3-yl)acetamide
CID 138586345
2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
2-(3-fluoropyrrolidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]acetamide
CID 138588734
N-[6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]isoquinolin-3-yl]-2-morpholin-4-ylacetamide
CID 166702399
N-[6-[(Z,1Z)-1-(methylidenehydrazinylidene)but-2-en-2-yl]isoquinolin-3-yl]-2-pyrrolidin-1-ylacetamide
CID 138606091
2-[4-(1-fluoroethyl)piperidin-1-yl]-N-[6-(2-methyl-1-thia-3-azacyclohexa-2,4,5-trien-6-yl)isoquinolin-3-yl]acetamide
CID 176542735
2-[4-(difluoromethyl)piperidin-1-yl]-N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138588097
2-(4-methylpiperidin-1-yl)-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 17395553

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide (CID 166702475) is N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is [H]/N=C/C(CNC)c1ccc2cnc(NC(=O)CN3CCC(C)CC3)cc2c1.
What is the InChIKey of N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
The InChIKey is DQYDTOBNVPAWOB-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-5-7-26(8-6-15)14-21(27)25-20-10-18-9-16(19(11-22)12-23-2)3-4-17(18)13-24-20/h3-4,9-11,13,15,19,22-23H,5-8,12,14H2,1-2H3,(H,24,25,27)/b22-11+.
What are the key properties of N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide?
N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide has a molecular weight of 367.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-imino-3-(methylamino)propan-2-yl]isoquinolin-3-yl]-2-(4-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 166702475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).