N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

C23H32N4O3 — CID 46506302

IUPACN-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCC1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C23H32N4O3/c1-18-8-14-26(15-9-18)13-4-11-24-21(28)7-12-25-22(29)17-27-16-10-19-5-2-3-6-20(19)23(27)30/h2-3,5-6,10,16,18H,4,7-9,11-15,17H2,1H3,(H,24,28)(H,25,29)
InChIKeyRLQTWIPMFDEANM-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.75
Rot. Bonds9

About N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide

N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (PubChem CID 46506302) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
PubChem CID46506302
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
SMILESCC1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIInChI=1S/C23H32N4O3/c1-18-8-14-26(15-9-18)13-4-11-24-21(28)7-12-25-22(29)17-27-16-10-19-5-2-3-6-20(19)23(27)30/h2-3,5-6,10,16,18H,4,7-9,11-15,17H2,1H3,(H,24,28)(H,25,29)
InChIKeyRLQTWIPMFDEANM-UHFFFAOYSA-N
XLogP1.75
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46503338
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 122174616
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 46506285
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 47036197
N-[2-[benzyl(methyl)amino]ethyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 3237972
N,N-diethyl-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 46506298
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 39947293
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(thiophen-2-ylmethyl)propanamide
CID 15994205
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide
CID 7023936
N-[3-(diethylamino)propyl]-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 22422688
3-(2-aminophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide;dihydrochloride
CID 120612122

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The IUPAC name of N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide (CID 46506302) is N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide.
What is the SMILES notation for N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The canonical SMILES for N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is CC1CCN(CCCNC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1.
What is the InChIKey of N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
The InChIKey is RLQTWIPMFDEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18-8-14-26(15-9-18)13-4-11-24-21(28)7-12-25-22(29)17-27-16-10-19-5-2-3-6-20(19)23(27)30/h2-3,5-6,10,16,18H,4,7-9,11-15,17H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide?
N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide has a molecular weight of 412.53 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperidin-1-yl)propyl]-3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]propanamide is sourced from PubChem (CID 46506302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).