2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate

C27H20N2O6 — CID 2342055

IUPAC2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate
SMILESO=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N2O6/c30-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(31)28(25)13-14-35-27(32)15-9-11-16(12-10-15)29(33)34/h1-12,21-24H,13-14H2/t21?,22?,23-,24-/m0/s1
InChIKeyDMHRXVZNKZQMEM-MXXWWZHRSA-N
MW468.47 g/mol
LogP3.64
Rot. Bonds5

About 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate

2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate (PubChem CID 2342055) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate
PubChem CID2342055
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate
SMILESO=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N2O6/c30-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(31)28(25)13-14-35-27(32)15-9-11-16(12-10-15)29(33)34/h1-12,21-24H,13-14H2/t21?,22?,23-,24-/m0/s1
InChIKeyDMHRXVZNKZQMEM-MXXWWZHRSA-N
XLogP3.64
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate?
The IUPAC name of 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate (CID 2342055) is 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate.
What is the SMILES notation for 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate?
The canonical SMILES for 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate is O=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate?
The InChIKey is DMHRXVZNKZQMEM-MXXWWZHRSA-N. The full InChI is InChI=1S/C27H20N2O6/c30-25-23-21-17-5-1-2-6-18(17)22(20-8-4-3-7-19(20)21)24(23)26(31)28(25)13-14-35-27(32)15-9-11-16(12-10-15)29(33)34/h1-12,21-24H,13-14H2/t21?,22?,23-,24-/m0/s1.
What are the key properties of 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate?
2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate has a molecular weight of 468.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate is sourced from PubChem (CID 2342055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).