(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide

C24H32N2O4 — CID 166100518

IUPAC(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide
SMILESO=C(/N=C1\CCN2CCOc3ccccc3C3CCC(CC3)OCC12)[C@@H]1CCCO1
InChIInChI=1S/C24H32N2O4/c27-24(23-6-3-14-28-23)25-20-11-12-26-13-15-29-22-5-2-1-4-19(22)17-7-9-18(10-8-17)30-16-21(20)26/h1-2,4-5,17-18,21,23H,3,6-16H2/b25-20+/t17?,18?,21?,23-/m0/s1
InChIKeyISDUNIUBLNVQPF-JITZAOGESA-N
MW412.53 g/mol
LogP3.34
Rot. Bonds1

About (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide

(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide (PubChem CID 166100518) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide
PubChem CID166100518
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide
SMILESO=C(/N=C1\CCN2CCOc3ccccc3C3CCC(CC3)OCC12)[C@@H]1CCCO1
InChIInChI=1S/C24H32N2O4/c27-24(23-6-3-14-28-23)25-20-11-12-26-13-15-29-22-5-2-1-4-19(22)17-7-9-18(10-8-17)30-16-21(20)26/h1-2,4-5,17-18,21,23H,3,6-16H2/b25-20+/t17?,18?,21?,23-/m0/s1
InChIKeyISDUNIUBLNVQPF-JITZAOGESA-N
XLogP3.34
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(15S,16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxane-2-carboxamide
CID 166100478
N-[(15S)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxetane-3-carboxamide
CID 171437798
N-[(14S,15R)-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]oxetane-3-carboxamide
CID 166100561
N-[(15S,16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]cyclopropanesulfonamide
CID 164553158
8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-triene-10,15-dione
CID 170605485
N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
CID 167117621
N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]oxane-2-carboxamide
CID 171437794
1-cyclobutyl-N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117590
(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
CID 156747324
(NE)-N-[(16R)-9,9-difluoro-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
CID 156747280
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
(2S)-N-[(3aS,6aR)-5,5-dioxo-3-phenyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide
CID 7552355

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide?
The IUPAC name of (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide (CID 166100518) is (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide is O=C(/N=C1\CCN2CCOc3ccccc3C3CCC(CC3)OCC12)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide?
The InChIKey is ISDUNIUBLNVQPF-JITZAOGESA-N. The full InChI is InChI=1S/C24H32N2O4/c27-24(23-6-3-14-28-23)25-20-11-12-26-13-15-29-22-5-2-1-4-19(22)17-7-9-18(10-8-17)30-16-21(20)26/h1-2,4-5,17-18,21,23H,3,6-16H2/b25-20+/t17?,18?,21?,23-/m0/s1.
What are the key properties of (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide?
(2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-ylidene)oxolane-2-carboxamide is sourced from PubChem (CID 166100518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).