N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide

C20H28ClN3O2 — CID 155498110

IUPACN-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1[C@H]2CN(Cc3ccncc3Cl)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H28ClN3O2/c1-19(2,3)18(25)23-8-14-15-11-24(10-13-5-7-22-9-16(13)21)12-20(15)6-4-17(14)26-20/h5,7,9,14-15,17H,4,6,8,10-12H2,1-3H3,(H,23,25)/t14-,15+,17+,20+/m0/s1
InChIKeyNROPSXNAKKBDMP-DKYLXPRQSA-N
MW377.92 g/mol
LogP2.88
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide

N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 155498110) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide
PubChem CID155498110
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1[C@H]2CN(Cc3ccncc3Cl)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H28ClN3O2/c1-19(2,3)18(25)23-8-14-15-11-24(10-13-5-7-22-9-16(13)21)12-20(15)6-4-17(14)26-20/h5,7,9,14-15,17H,4,6,8,10-12H2,1-3H3,(H,23,25)/t14-,15+,17+,20+/m0/s1
InChIKeyNROPSXNAKKBDMP-DKYLXPRQSA-N
XLogP2.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

2,2-dimethyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155504395
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-[(4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 154817901
3,4-dimethoxy-N-[[3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 171359485
N-[[(1S,5S,6R,7R)-3-(3-phenylprop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 171150677
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155509379
N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155492521
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-(1H-imidazol-5-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-pyridin-4-ylpropanamide
CID 169415958
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-[(5-chlorofuran-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155506065
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide (CID 155498110) is N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@H]1[C@H]2CN(Cc3ccncc3Cl)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is NROPSXNAKKBDMP-DKYLXPRQSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-19(2,3)18(25)23-8-14-15-11-24(10-13-5-7-22-9-16(13)21)12-20(15)6-4-17(14)26-20/h5,7,9,14-15,17H,4,6,8,10-12H2,1-3H3,(H,23,25)/t14-,15+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide?
N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 377.92 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(3-chloro-4-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155498110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).