methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C27H19NO5 — CID 27527953

IUPACmethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C27H19NO5/c1-33-26(32)17-10-4-7-13-20(17)28-24(30)22-21-15-8-2-5-11-18(15)27(14-29,23(22)25(28)31)19-12-6-3-9-16(19)21/h2-14,21-23H,1H3/t21?,22-,23-,27?/m1/s1
InChIKeyCDWMOKVIGZULOL-KWMZMRFFSA-N
MW437.45 g/mol
LogP3.22
Rot. Bonds3

About methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 27527953) has the molecular formula C27H19NO5 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
PubChem CID27527953
Molecular FormulaC27H19NO5
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Namemethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O
InChIInChI=1S/C27H19NO5/c1-33-26(32)17-10-4-7-13-20(17)28-24(30)22-21-15-8-2-5-11-18(15)27(14-29,23(22)25(28)31)19-12-6-3-9-16(19)21/h2-14,21-23H,1H3/t21?,22-,23-,27?/m1/s1
InChIKeyCDWMOKVIGZULOL-KWMZMRFFSA-N
XLogP3.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate with MolForge

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Related Compounds

ethyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 30398195
17-(2-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 3127136
methyl 3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1001475
(15R,19R)-17-(4-methoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1116853
ethyl 2-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2891774
(15S,19R)-17-(4-bromo-2-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 92846996
(15R,19S)-17-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 40553231
16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 3304262
3-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 11892257
(15S,19R)-17-(3,4-dichlorophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 1286917
(19S)-16,18-dioxo-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 162809332
(19S)-17-(4-butoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
CID 163018150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The IUPAC name of methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 27527953) is methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.
What is the SMILES notation for methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The canonical SMILES for methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O.
What is the InChIKey of methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The InChIKey is CDWMOKVIGZULOL-KWMZMRFFSA-N. The full InChI is InChI=1S/C27H19NO5/c1-33-26(32)17-10-4-7-13-20(17)28-24(30)22-21-15-8-2-5-11-18(15)27(14-29,23(22)25(28)31)19-12-6-3-9-16(19)21/h2-14,21-23H,1H3/t21?,22-,23-,27?/m1/s1.
What are the key properties of methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 437.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(15S,19R)-1-formyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 27527953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).