N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide

C21H24N2O5 — CID 98290754

IUPACN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3C2=C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-11(2)17-14-8-9-15(17)19-18(14)20(25)23(21(19)26)22-16(24)10-28-13-6-4-12(27-3)5-7-13/h4-7,14-15,18-19H,8-10H2,1-3H3,(H,22,24)/t14-,15-,18-,19-/m1/s1
InChIKeyKSFPAYZGMIBWES-OHDICMOHSA-N
MW384.43 g/mol
LogP2.08
Rot. Bonds5

About N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide

N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 98290754) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide
PubChem CID98290754
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3C2=C(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-11(2)17-14-8-9-15(17)19-18(14)20(25)23(21(19)26)22-16(24)10-28-13-6-4-12(27-3)5-7-13/h4-7,14-15,18-19H,8-10H2,1-3H3,(H,22,24)/t14-,15-,18-,19-/m1/s1
InChIKeyKSFPAYZGMIBWES-OHDICMOHSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide (CID 98290754) is N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@@H]2CC[C@@H]3C2=C(C)C)cc1.
What is the InChIKey of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is KSFPAYZGMIBWES-OHDICMOHSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-11(2)17-14-8-9-15(17)19-18(14)20(25)23(21(19)26)22-16(24)10-28-13-6-4-12(27-3)5-7-13/h4-7,14-15,18-19H,8-10H2,1-3H3,(H,22,24)/t14-,15-,18-,19-/m1/s1.
What are the key properties of N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide?
N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 384.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6R,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 98290754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).