N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid

C25H39N3O6 — CID 154909647

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
SMILESCC(CN1CCc2ccccc2C1)NC(=O)C1CCN(C2CCOCC2)CC1.O=CO.O=CO
InChIInChI=1S/C23H35N3O2.2CH2O2/c1-18(16-25-11-6-19-4-2-3-5-21(19)17-25)24-23(27)20-7-12-26(13-8-20)22-9-14-28-15-10-22;2*2-1-3/h2-5,18,20,22H,6-17H2,1H3,(H,24,27);2*1H,(H,2,3)
InChIKeyOTFAFPVDLIRKLA-UHFFFAOYSA-N
MW477.60 g/mol
LogP1.84
Rot. Bonds5

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid (PubChem CID 154909647) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
PubChem CID154909647
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
SMILESCC(CN1CCc2ccccc2C1)NC(=O)C1CCN(C2CCOCC2)CC1.O=CO.O=CO
InChIInChI=1S/C23H35N3O2.2CH2O2/c1-18(16-25-11-6-19-4-2-3-5-21(19)17-25)24-23(27)20-7-12-26(13-8-20)22-9-14-28-15-10-22;2*2-1-3/h2-5,18,20,22H,6-17H2,1H3,(H,24,27);2*1H,(H,2,3)
InChIKeyOTFAFPVDLIRKLA-UHFFFAOYSA-N
XLogP1.84
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid
CID 154913371
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-morpholin-4-ylpyrrolidine-1-carboxamide;sulfane
CID 159383802
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 95716732
1-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 131904680
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2H-triazole-4-carboxamide
CID 95707705
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 97112518
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
N-[1-(4-methylpiperazin-1-yl)propan-2-yl]-1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 75455738
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(methylsulfanylmethyl)furan-2-carboxamide
CID 125170468

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid (CID 154909647) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid is CC(CN1CCc2ccccc2C1)NC(=O)C1CCN(C2CCOCC2)CC1.O=CO.O=CO.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid?
The InChIKey is OTFAFPVDLIRKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2.2CH2O2/c1-18(16-25-11-6-19-4-2-3-5-21(19)17-25)24-23(27)20-7-12-26(13-8-20)22-9-14-28-15-10-22;2*2-1-3/h2-5,18,20,22H,6-17H2,1H3,(H,24,27);2*1H,(H,2,3).
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid has a molecular weight of 477.60 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 154909647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).