(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one

C18H25N3O2 — CID 131688296

IUPAC(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)CCc3ccc[nH]3)C[C@H]2C)C1=O
InChIInChI=1S/C18H25N3O2/c1-3-10-20-11-8-18(17(20)23)13-21(12-14(18)2)16(22)7-6-15-5-4-9-19-15/h3-5,9,14,19H,1,6-8,10-13H2,2H3/t14-,18-/m1/s1
InChIKeyNXTJTJMIQVZTMA-RDTXWAMCSA-N
MW315.42 g/mol
LogP1.83
Rot. Bonds5

About (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131688296) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131688296
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)CCc3ccc[nH]3)C[C@H]2C)C1=O
InChIInChI=1S/C18H25N3O2/c1-3-10-20-11-8-18(17(20)23)13-21(12-14(18)2)16(22)7-6-15-5-4-9-19-15/h3-5,9,14,19H,1,6-8,10-13H2,2H3/t14-,18-/m1/s1
InChIKeyNXTJTJMIQVZTMA-RDTXWAMCSA-N
XLogP1.83
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 131688296) is (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)CCc3ccc[nH]3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is NXTJTJMIQVZTMA-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-10-20-11-8-18(17(20)23)13-21(12-14(18)2)16(22)7-6-15-5-4-9-19-15/h3-5,9,14,19H,1,6-8,10-13H2,2H3/t14-,18-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 315.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131688296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).