N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

C25H27N3O4 — CID 58622255

IUPACN-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc3ccccc3n2)CC2CNC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C25H27N3O4/c1-25(2)31-22-11-18(10-21(30-3)23(22)32-25)24(29)28(14-16-12-26-13-16)15-19-9-8-17-6-4-5-7-20(17)27-19/h4-11,16,26H,12-15H2,1-3H3
InChIKeyPLMKNDQJDBHDBH-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.61
Rot. Bonds6

About N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide

N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 58622255) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID58622255
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2ccc3ccccc3n2)CC2CNC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C25H27N3O4/c1-25(2)31-22-11-18(10-21(30-3)23(22)32-25)24(29)28(14-16-12-26-13-16)15-19-9-8-17-6-4-5-7-20(17)27-19/h4-11,16,26H,12-15H2,1-3H3
InChIKeyPLMKNDQJDBHDBH-UHFFFAOYSA-N
XLogP3.61
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 58622255) is N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2ccc3ccccc3n2)CC2CNC2)cc2c1OC(C)(C)O2.
What is the InChIKey of N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is PLMKNDQJDBHDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2)31-22-11-18(10-21(30-3)23(22)32-25)24(29)28(14-16-12-26-13-16)15-19-9-8-17-6-4-5-7-20(17)27-19/h4-11,16,26H,12-15H2,1-3H3.
What are the key properties of N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide?
N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58622255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).