N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide

C20H26N4O2 — CID 166285082

IUPACN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCn1ccc(C2CCN(C(=O)NCC3COCc4ccccc43)CC2)n1
InChIInChI=1S/C20H26N4O2/c1-23-9-8-19(22-23)15-6-10-24(11-7-15)20(25)21-12-17-14-26-13-16-4-2-3-5-18(16)17/h2-5,8-9,15,17H,6-7,10-14H2,1H3,(H,21,25)
InChIKeyHUAUTEFYQIIHCN-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.62
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide

N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide (PubChem CID 166285082) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
PubChem CID166285082
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide
SMILESCn1ccc(C2CCN(C(=O)NCC3COCc4ccccc43)CC2)n1
InChIInChI=1S/C20H26N4O2/c1-23-9-8-19(22-23)15-6-10-24(11-7-15)20(25)21-12-17-14-26-13-16-4-2-3-5-18(16)17/h2-5,8-9,15,17H,6-7,10-14H2,1H3,(H,21,25)
InChIKeyHUAUTEFYQIIHCN-UHFFFAOYSA-N
XLogP2.62
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide (CID 166285082) is N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide is Cn1ccc(C2CCN(C(=O)NCC3COCc4ccccc43)CC2)n1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide?
The InChIKey is HUAUTEFYQIIHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-23-9-8-19(22-23)15-6-10-24(11-7-15)20(25)21-12-17-14-26-13-16-4-2-3-5-18(16)17/h2-5,8-9,15,17H,6-7,10-14H2,1H3,(H,21,25).
What are the key properties of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide?
N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-4-(1-methylpyrazol-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 166285082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).