(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C24H37N3O3 — CID 110075144

IUPAC(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C24H37N3O3/c1-20-22(28)25-14-19-30-18-6-5-11-24(23(29)26-20)12-16-27(17-13-24)15-7-10-21-8-3-2-4-9-21/h2-4,8-9,20H,5-7,10-19H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyJWHQORIJIXFXFC-FQEVSTJZSA-N
MW415.58 g/mol
LogP2.52
Rot. Bonds4

About (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 110075144) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID110075144
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESC[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C24H37N3O3/c1-20-22(28)25-14-19-30-18-6-5-11-24(23(29)26-20)12-16-27(17-13-24)15-7-10-21-8-3-2-4-9-21/h2-4,8-9,20H,5-7,10-19H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyJWHQORIJIXFXFC-FQEVSTJZSA-N
XLogP2.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 110075144) is (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is C[C@@H]1NC(=O)C2(CCCCOCCNC1=O)CCN(CCCc1ccccc1)CC2.
What is the InChIKey of (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is JWHQORIJIXFXFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-20-22(28)25-14-19-30-18-6-5-11-24(23(29)26-20)12-16-27(17-13-24)15-7-10-21-8-3-2-4-9-21/h2-4,8-9,20H,5-7,10-19H2,1H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 415.58 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 110075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).