2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide

C20H27N3O3 — CID 123390639

IUPAC2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C20H27N3O3/c1-14-18(20(24)22-10-17-13-25-6-7-26-17)3-2-16-4-5-23(12-19(14)16)11-15-8-21-9-15/h2-4,12,15,17,21H,5-11,13H2,1H3,(H,22,24)
InChIKeyFVPIOUMOHYDMAD-UHFFFAOYSA-N
MW357.45 g/mol
LogP-0.81
Rot. Bonds5

About 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide

2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide (PubChem CID 123390639) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide
PubChem CID123390639
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide
SMILESCc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CNC1)CC=2
InChIInChI=1S/C20H27N3O3/c1-14-18(20(24)22-10-17-13-25-6-7-26-17)3-2-16-4-5-23(12-19(14)16)11-15-8-21-9-15/h2-4,12,15,17,21H,5-11,13H2,1H3,(H,22,24)
InChIKeyFVPIOUMOHYDMAD-UHFFFAOYSA-N
XLogP-0.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide (CID 123390639) is 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide is Cc1c(C(=O)NCC2COCCO2)ccc2c1=CN(CC1CNC1)CC=2.
What is the InChIKey of 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
The InChIKey is FVPIOUMOHYDMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-18(20(24)22-10-17-13-25-6-7-26-17)3-2-16-4-5-23(12-19(14)16)11-15-8-21-9-15/h2-4,12,15,17,21H,5-11,13H2,1H3,(H,22,24).
What are the key properties of 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide?
2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide has a molecular weight of 357.45 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethyl)-N-(1,4-dioxan-2-ylmethyl)-8-methyl-3H-isoquinoline-7-carboxamide is sourced from PubChem (CID 123390639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).