(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C32H27NO2 — CID 163157705

IUPAC(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C32H27NO2/c1-32(2,3)19-15-16-23-24(17-19)27-22-13-7-6-12-21(22)26(23)28-29(27)31(35)33(30(28)34)25-14-8-10-18-9-4-5-11-20(18)25/h4-17,26-29H,1-3H3/t26-,27-,28-,29+/m0/s1
InChIKeyPTOBUZHYKLRAFC-XFTNXAEASA-N
MW457.57 g/mol
LogP6.53
Rot. Bonds1

About (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163157705) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID163157705
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCC(C)(C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12
InChIInChI=1S/C32H27NO2/c1-32(2,3)19-15-16-23-24(17-19)27-22-13-7-6-12-21(22)26(23)28-29(27)31(35)33(30(28)34)25-14-8-10-18-9-4-5-11-20(18)25/h4-17,26-29H,1-3H3/t26-,27-,28-,29+/m0/s1
InChIKeyPTOBUZHYKLRAFC-XFTNXAEASA-N
XLogP6.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163157705) is (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12.
What is the InChIKey of (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is PTOBUZHYKLRAFC-XFTNXAEASA-N. The full InChI is InChI=1S/C32H27NO2/c1-32(2,3)19-15-16-23-24(17-19)27-22-13-7-6-12-21(22)26(23)28-29(27)31(35)33(30(28)34)25-14-8-10-18-9-4-5-11-20(18)25/h4-17,26-29H,1-3H3/t26-,27-,28-,29+/m0/s1.
What are the key properties of (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
(1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 457.57 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,15R,19S)-4-tert-butyl-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163157705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).