(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

C24H45N3O3 — CID 110073839

IUPAC(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCCCCCN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C24H45N3O3/c1-4-5-7-14-27-15-11-24(12-16-27)10-6-8-17-30-18-9-13-25-22(28)21(19-20(2)3)26-23(24)29/h20-21H,4-19H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRCKHLNRRNRIOBB-NRFANRHFSA-N
MW423.64 g/mol
LogP3.50
Rot. Bonds6

About (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione

(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (PubChem CID 110073839) has the molecular formula C24H45N3O3 and a molecular weight of 423.64 g/mol. Its IUPAC name is (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.

Molecular Properties

Compound Name(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
PubChem CID110073839
Molecular FormulaC24H45N3O3
Molecular Weight423.64 g/mol
Exact Mass423.35
IUPAC Name(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione
SMILESCCCCCN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1
InChIInChI=1S/C24H45N3O3/c1-4-5-7-14-27-15-11-24(12-16-27)10-6-8-17-30-18-9-13-25-22(28)21(19-20(2)3)26-23(24)29/h20-21H,4-19H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRCKHLNRRNRIOBB-NRFANRHFSA-N
XLogP3.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The IUPAC name of (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione (CID 110073839) is (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione.
What is the SMILES notation for (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The canonical SMILES for (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is CCCCCN1CCC2(CCCCOCCCNC(=O)[C@H](CC(C)C)NC2=O)CC1.
What is the InChIKey of (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
The InChIKey is RCKHLNRRNRIOBB-NRFANRHFSA-N. The full InChI is InChI=1S/C24H45N3O3/c1-4-5-7-14-27-15-11-24(12-16-27)10-6-8-17-30-18-9-13-25-22(28)21(19-20(2)3)26-23(24)29/h20-21H,4-19H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione?
(9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione has a molecular weight of 423.64 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(2-methylpropyl)-3-pentyl-15-oxa-3,8,11-triazaspiro[5.13]nonadecane-7,10-dione is sourced from PubChem (CID 110073839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).