[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate

C24H22N2O7 — CID 166627049

IUPAC[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate
SMILESCO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C24H22N2O7/c1-30-20-9-19-17(8-23(20)33-24(27)13-3-2-4-15(5-13)26(28)29)18-11-25(19)10-14-6-21-22(7-16(14)18)32-12-31-21/h2-8,18-20,23H,9-12H2,1H3/t18-,19-,20-,23-/m0/s1
InChIKeyKBXPJSHCOSLGKK-MXBUBSDBSA-N
MW450.45 g/mol
LogP3.18
Rot. Bonds4

About [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate

[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate (PubChem CID 166627049) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate
PubChem CID166627049
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate
SMILESCO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIInChI=1S/C24H22N2O7/c1-30-20-9-19-17(8-23(20)33-24(27)13-3-2-4-15(5-13)26(28)29)18-11-25(19)10-14-6-21-22(7-16(14)18)32-12-31-21/h2-8,18-20,23H,9-12H2,1H3/t18-,19-,20-,23-/m0/s1
InChIKeyKBXPJSHCOSLGKK-MXBUBSDBSA-N
XLogP3.18
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate?
The IUPAC name of [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate (CID 166627049) is [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate.
What is the SMILES notation for [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate?
The canonical SMILES for [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate is CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3.
What is the InChIKey of [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate?
The InChIKey is KBXPJSHCOSLGKK-MXBUBSDBSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-30-20-9-19-17(8-23(20)33-24(27)13-3-2-4-15(5-13)26(28)29)18-11-25(19)10-14-6-21-22(7-16(14)18)32-12-31-21/h2-8,18-20,23H,9-12H2,1H3/t18-,19-,20-,23-/m0/s1.
What are the key properties of [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate?
[(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate has a molecular weight of 450.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13S,15S,16S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-16-yl] 3-nitrobenzoate is sourced from PubChem (CID 166627049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).