3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

C24H29N3O4 — CID 171359485

IUPAC3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2C3CCC4(CN(Cc5ccncc5)CC24)O3)cc1OC
InChIInChI=1S/C24H29N3O4/c1-29-21-4-3-17(11-22(21)30-2)23(28)26-12-18-19-14-27(13-16-6-9-25-10-7-16)15-24(19)8-5-20(18)31-24/h3-4,6-7,9-11,18-20H,5,8,12-15H2,1-2H3,(H,26,28)
InChIKeyKIWOAVQAGMRGPI-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.51
Rot. Bonds7

About 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide

3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (PubChem CID 171359485) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
PubChem CID171359485
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCC2C3CCC4(CN(Cc5ccncc5)CC24)O3)cc1OC
InChIInChI=1S/C24H29N3O4/c1-29-21-4-3-17(11-22(21)30-2)23(28)26-12-18-19-14-27(13-16-6-9-25-10-7-16)15-24(19)8-5-20(18)31-24/h3-4,6-7,9-11,18-20H,5,8,12-15H2,1-2H3,(H,26,28)
InChIKeyKIWOAVQAGMRGPI-UHFFFAOYSA-N
XLogP2.51
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(1S,5S,6R,7R)-3-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methoxy-4-methylbenzamide
CID 155508708
4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
CID 155499567
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
N-[[(1S,5S,6R,7R)-3-[(2-methoxy-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 155496247
2-[(1S,5S,6R,7R)-6-[[(2-methoxy-5-methylbenzoyl)amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155504049
N-[[(1S,5S,6R,7R)-3-[(4-methoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-phenylacetamide
CID 154823464
3-methoxy-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155499617
4-chloro-N-[[(1S,5S,6R,7R)-3-(3-methylbut-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 154818591
N-[[(1S,5S,6R,7R)-3-[(5-chlorothiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155502892
N-[[(1S,5S,6R,7R)-3-(2-pyridin-3-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155507160
N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494774
N-[[(1S,5S,6R,7R)-3-[(4-chlorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 155494110

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide (CID 171359485) is 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is COc1ccc(C(=O)NCC2C3CCC4(CN(Cc5ccncc5)CC24)O3)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
The InChIKey is KIWOAVQAGMRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-29-21-4-3-17(11-22(21)30-2)23(28)26-12-18-19-14-27(13-16-6-9-25-10-7-16)15-24(19)8-5-20(18)31-24/h3-4,6-7,9-11,18-20H,5,8,12-15H2,1-2H3,(H,26,28).
What are the key properties of 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide?
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide has a molecular weight of 423.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide is sourced from PubChem (CID 171359485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).