N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide

C22H26N2O3 — CID 98119805

IUPACN-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide
SMILESO=C1[C@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C22H26N2O3/c25-18-16-14-1-2-15(22(14)3-4-22)17(16)19(26)24(18)23-20(27)21-8-11-5-12(9-21)7-13(6-11)10-21/h1-2,11-17H,3-10H2,(H,23,27)/t11?,12?,13?,14-,15-,16+,17+,21?/m0/s1
InChIKeyUTCYAHAQXRHCRL-AICQLVSCSA-N
MW366.46 g/mol
LogP2.43
Rot. Bonds2

About N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide

N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide (PubChem CID 98119805) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide
PubChem CID98119805
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide
SMILESO=C1[C@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C22H26N2O3/c25-18-16-14-1-2-15(22(14)3-4-22)17(16)19(26)24(18)23-20(27)21-8-11-5-12(9-21)7-13(6-11)10-21/h1-2,11-17H,3-10H2,(H,23,27)/t11?,12?,13?,14-,15-,16+,17+,21?/m0/s1
InChIKeyUTCYAHAQXRHCRL-AICQLVSCSA-N
XLogP2.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide (CID 98119805) is N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide is O=C1[C@H]2[C@H](C(=O)N1NC(=O)C13CC4CC(CC(C4)C1)C3)[C@@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide?
The InChIKey is UTCYAHAQXRHCRL-AICQLVSCSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-18-16-14-1-2-15(22(14)3-4-22)17(16)19(26)24(18)23-20(27)21-8-11-5-12(9-21)7-13(6-11)10-21/h1-2,11-17H,3-10H2,(H,23,27)/t11?,12?,13?,14-,15-,16+,17+,21?/m0/s1.
What are the key properties of N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide?
N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 98119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).