(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H21NO3 — CID 102014572

IUPAC(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H21NO3/c1-2-11-23-20(25)18-17-13-7-3-5-9-15(13)22(12-24,19(18)21(23)26)16-10-6-4-8-14(16)17/h3-10,17-19,24H,2,11-12H2,1H3/t17?,18-,19+,22?/m1/s1
InChIKeyNRIKXFYLFJRBPK-KLOMGHIOSA-N
MW347.41 g/mol
LogP2.44
Rot. Bonds3

About (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 102014572) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID102014572
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C22H21NO3/c1-2-11-23-20(25)18-17-13-7-3-5-9-15(13)22(12-24,19(18)21(23)26)16-10-6-4-8-14(16)17/h3-10,17-19,24H,2,11-12H2,1H3/t17?,18-,19+,22?/m1/s1
InChIKeyNRIKXFYLFJRBPK-KLOMGHIOSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

17-ethyl-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 14912119
(15S,19R)-17-(2-hydroxyethyl)-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 802634
(15S,19R)-17-benzyl-1-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1131185
17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2873095
1-(hydroxymethyl)-17-(4-propoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5182529
(15R,19R)-17-(4-bromophenyl)-1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1355303
(15R,19S)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1251001
(15R,19R)-1-(hydroxymethyl)-17-(4-iodophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1250999
(15S,19S)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035184
(15S,19R)-1-(dimethoxymethyl)-17-(2-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1035185
(15S,19R)-1-(hydroxymethyl)-17-(2-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375174
(15R,19S)-1-chloro-17-ethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7316730

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 102014572) is (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCCN1C(=O)[C@@H]2C3c4ccccc4C(CO)(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is NRIKXFYLFJRBPK-KLOMGHIOSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-11-23-20(25)18-17-13-7-3-5-9-15(13)22(12-24,19(18)21(23)26)16-10-6-4-8-14(16)17/h3-10,17-19,24H,2,11-12H2,1H3/t17?,18-,19+,22?/m1/s1.
What are the key properties of (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 347.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-1-(hydroxymethyl)-17-propyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 102014572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).