N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide

C20H24N4O3 — CID 155498118

IUPACN-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
SMILESCc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4ccoc4)[C@H]4CC[C@]3(C2)O4)c1C
InChIInChI=1S/C20H24N4O3/c1-12-13(2)22-11-23-18(12)24-8-16-15(17-3-5-20(16,10-24)27-17)7-21-19(25)14-4-6-26-9-14/h4,6,9,11,15-17H,3,5,7-8,10H2,1-2H3,(H,21,25)/t15-,16+,17+,20+/m0/s1
InChIKeyNLCFXFQEURDFJC-TVKQPGBESA-N
MW368.44 g/mol
LogP2.10
Rot. Bonds4

About N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide

N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide (PubChem CID 155498118) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
PubChem CID155498118
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
SMILESCc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4ccoc4)[C@H]4CC[C@]3(C2)O4)c1C
InChIInChI=1S/C20H24N4O3/c1-12-13(2)22-11-23-18(12)24-8-16-15(17-3-5-20(16,10-24)27-17)7-21-19(25)14-4-6-26-9-14/h4,6,9,11,15-17H,3,5,7-8,10H2,1-2H3,(H,21,25)/t15-,16+,17+,20+/m0/s1
InChIKeyNLCFXFQEURDFJC-TVKQPGBESA-N
XLogP2.10
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide (CID 155498118) is N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide is Cc1ncnc(N2C[C@@H]3[C@H](CNC(=O)c4ccoc4)[C@H]4CC[C@]3(C2)O4)c1C.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
The InChIKey is NLCFXFQEURDFJC-TVKQPGBESA-N. The full InChI is InChI=1S/C20H24N4O3/c1-12-13(2)22-11-23-18(12)24-8-16-15(17-3-5-20(16,10-24)27-17)7-21-19(25)14-4-6-26-9-14/h4,6,9,11,15-17H,3,5,7-8,10H2,1-2H3,(H,21,25)/t15-,16+,17+,20+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide?
N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide is sourced from PubChem (CID 155498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).