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

C30H23NO3 — CID 42562987

IUPAC(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C30H23NO3/c1-17(32)30-22-14-6-4-12-20(22)25(21-13-5-7-15-23(21)30)26-27(30)29(34)31(28(26)33)24-16-8-10-18-9-2-3-11-19(18)24/h2-17,25-27,32H,1H3/t17-,25?,26+,27+,30?/m0/s1
InChIKeyRJVQLNZDMQEKTD-GACUPHCCSA-N
MW445.52 g/mol
LogP4.77
Rot. Bonds2

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

(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 42562987) has the molecular formula C30H23NO3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID42562987
Molecular FormulaC30H23NO3
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESC[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C30H23NO3/c1-17(32)30-22-14-6-4-12-20(22)25(21-13-5-7-15-23(21)30)26-27(30)29(34)31(28(26)33)24-16-8-10-18-9-2-3-11-19(18)24/h2-17,25-27,32H,1H3/t17-,25?,26+,27+,30?/m0/s1
InChIKeyRJVQLNZDMQEKTD-GACUPHCCSA-N
XLogP4.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989
(15R,19S)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7788229
(15R,19S)-1-(hydroxymethyl)-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1354881
(15S,19R)-1-acetyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1276037
(15S,19S)-1-chloro-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40746941
17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3306828
(15R,19R)-17-(3-chlorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6547786
(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 92847459
(15R,19S)-17-(3-bromophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98425714
(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98228872
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 42562987) is (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 RJVQLNZDMQEKTD-GACUPHCCSA-N. The full InChI is InChI=1S/C30H23NO3/c1-17(32)30-22-14-6-4-12-20(22)25(21-13-5-7-15-23(21)30)26-27(30)29(34)31(28(26)33)24-16-8-10-18-9-2-3-11-19(18)24/h2-17,25-27,32H,1H3/t17-,25?,26+,27+,30?/m0/s1.
What are the key properties of (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 445.52 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-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 42562987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).