(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

C28H45N3O3 — CID 175656314

IUPAC(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C28H45N3O3/c1-22(2)20-25-26(32)29-23(3)21-34-19-8-7-13-28(27(33)30-25)14-17-31(18-15-28)16-9-12-24-10-5-4-6-11-24/h4-6,10-11,22-23,25H,7-9,12-21H2,1-3H3,(H,29,32)(H,30,33)/t23-,25+/m1/s1
InChIKeyHKNVEAISKMZTKE-NOZRDPDXSA-N
MW471.69 g/mol
LogP3.94
Rot. Bonds6

About (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione

(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (PubChem CID 175656314) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.

Molecular Properties

Compound Name(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
PubChem CID175656314
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione
SMILESCC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(CCCc1ccccc1)CC2
InChIInChI=1S/C28H45N3O3/c1-22(2)20-25-26(32)29-23(3)21-34-19-8-7-13-28(27(33)30-25)14-17-31(18-15-28)16-9-12-24-10-5-4-6-11-24/h4-6,10-11,22-23,25H,7-9,12-21H2,1-3H3,(H,29,32)(H,30,33)/t23-,25+/m1/s1
InChIKeyHKNVEAISKMZTKE-NOZRDPDXSA-N
XLogP3.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The IUPAC name of (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione (CID 175656314) is (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione.
What is the SMILES notation for (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The canonical SMILES for (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is CC(C)C[C@@H]1NC(=O)C2(CCCCOC[C@@H](C)NC1=O)CCN(CCCc1ccccc1)CC2.
What is the InChIKey of (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
The InChIKey is HKNVEAISKMZTKE-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-22(2)20-25-26(32)29-23(3)21-34-19-8-7-13-28(27(33)30-25)14-17-31(18-15-28)16-9-12-24-10-5-4-6-11-24/h4-6,10-11,22-23,25H,7-9,12-21H2,1-3H3,(H,29,32)(H,30,33)/t23-,25+/m1/s1.
What are the key properties of (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione?
(9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione has a molecular weight of 471.69 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R)-12-methyl-9-(2-methylpropyl)-3-(3-phenylpropyl)-14-oxa-3,8,11-triazaspiro[5.12]octadecane-7,10-dione is sourced from PubChem (CID 175656314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).