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

C24H27N3O3 — CID 155499567

IUPAC4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4ccccc4)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C24H27N3O3/c25-22(28)17-6-8-18(9-7-17)23(29)26-12-19-20-14-27(13-16-4-2-1-3-5-16)15-24(20)11-10-21(19)30-24/h1-9,19-21H,10-15H2,(H2,25,28)(H,26,29)/t19-,20+,21+,24+/m0/s1
InChIKeyWCRUPDWNQGOWOQ-FBHSLPMESA-N
MW405.50 g/mol
LogP2.19
Rot. Bonds6

About 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

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 (PubChem CID 155499567) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
PubChem CID155499567
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4ccccc4)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C24H27N3O3/c25-22(28)17-6-8-18(9-7-17)23(29)26-12-19-20-14-27(13-16-4-2-1-3-5-16)15-24(20)11-10-21(19)30-24/h1-9,19-21H,10-15H2,(H2,25,28)(H,26,29)/t19-,20+,21+,24+/m0/s1
InChIKeyWCRUPDWNQGOWOQ-FBHSLPMESA-N
XLogP2.19
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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-[(4-chlorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 155494110
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
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
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
4-chloro-N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155492744
N-[[(1S,5S,6R,7R)-3-[(3-hydroxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155497174
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
(1S,5S,6R,7R)-6-[[(4-chlorobenzoyl)amino]methyl]-N-ethyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 155508425
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
3-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 154819600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1ccc(C(=O)NC[C@H]2[C@H]3CN(Cc4ccccc4)C[C@]34CC[C@H]2O4)cc1.
What is the InChIKey of 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?
The InChIKey is WCRUPDWNQGOWOQ-FBHSLPMESA-N. The full InChI is InChI=1S/C24H27N3O3/c25-22(28)17-6-8-18(9-7-17)23(29)26-12-19-20-14-27(13-16-4-2-1-3-5-16)15-24(20)11-10-21(19)30-24/h1-9,19-21H,10-15H2,(H2,25,28)(H,26,29)/t19-,20+,21+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 405.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155499567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).