2-[(15R,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-piperidin-1-ylsulfonylbenzoate

C32H30N2O6S — CID 6991619

IUPAC2-[(15R,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-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C32H30N2O6S/c35-30-28-26-22-8-2-3-9-23(22)27(25-11-5-4-10-24(25)26)29(28)31(36)34(30)18-19-40-32(37)20-12-14-21(15-13-20)41(38,39)33-16-6-1-7-17-33/h2-5,8-15,26-29H,1,6-7,16-19H2/t26?,27?,28-,29+
InChIKeySBZUSCOYRGCTKJ-FZDFQQAASA-N
MW570.67 g/mol
LogP3.91
Rot. Bonds6

About 2-[(15R,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-piperidin-1-ylsulfonylbenzoate

2-[(15R,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-piperidin-1-ylsulfonylbenzoate (PubChem CID 6991619) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[(15R,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-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-[(15R,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-piperidin-1-ylsulfonylbenzoate
PubChem CID6991619
Molecular FormulaC32H30N2O6S
Molecular Weight570.67 g/mol
Exact Mass570.18
IUPAC Name2-[(15R,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-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C32H30N2O6S/c35-30-28-26-22-8-2-3-9-23(22)27(25-11-5-4-10-24(25)26)29(28)31(36)34(30)18-19-40-32(37)20-12-14-21(15-13-20)41(38,39)33-16-6-1-7-17-33/h2-5,8-15,26-29H,1,6-7,16-19H2/t26?,27?,28-,29+
InChIKeySBZUSCOYRGCTKJ-FZDFQQAASA-N
XLogP3.91
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(15R,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-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

2-[(15R,19R)-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-morpholin-4-ylsulfonylbenzoate
CID 6990306
(1,3-dioxoisoindol-2-yl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 3327502
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(2-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557893
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
CID 9292825
(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 55390076
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
3-pyridin-4-ylpropyl 4-(azepan-1-ylsulfonyl)benzoate
CID 7551903
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
naphthalen-1-ylmethyl 4-(azepan-1-ylsulfonyl)benzoate
CID 4044191
2-(2-fluorophenyl)sulfanylethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767630

Frequently Asked Questions

What is the IUPAC name of 2-[(15R,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-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-[(15R,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-piperidin-1-ylsulfonylbenzoate (CID 6991619) is 2-[(15R,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-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-[(15R,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-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-[(15R,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-piperidin-1-ylsulfonylbenzoate is O=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[(15R,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-piperidin-1-ylsulfonylbenzoate?
The InChIKey is SBZUSCOYRGCTKJ-FZDFQQAASA-N. The full InChI is InChI=1S/C32H30N2O6S/c35-30-28-26-22-8-2-3-9-23(22)27(25-11-5-4-10-24(25)26)29(28)31(36)34(30)18-19-40-32(37)20-12-14-21(15-13-20)41(38,39)33-16-6-1-7-17-33/h2-5,8-15,26-29H,1,6-7,16-19H2/t26?,27?,28-,29+.
What are the key properties of 2-[(15R,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-piperidin-1-ylsulfonylbenzoate?
2-[(15R,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-piperidin-1-ylsulfonylbenzoate has a molecular weight of 570.67 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15R,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-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 6991619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).