(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione

C18H23N3O3 — CID 71763855

IUPAC(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C[C@@H](CNCc3ccccc3)C(=O)N2)C1=O
InChIInChI=1S/C18H23N3O3/c1-11(2)14-15(22)18(17(24)20-14)8-13(16(23)21-18)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-,18-/m0/s1
InChIKeyUHTULBDUHUQWNR-DEYYWGMASA-N
MW329.40 g/mol
LogP0.37
Rot. Bonds5

About (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione

(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione (PubChem CID 71763855) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione.

Molecular Properties

Compound Name(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione
PubChem CID71763855
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C[C@@H](CNCc3ccccc3)C(=O)N2)C1=O
InChIInChI=1S/C18H23N3O3/c1-11(2)14-15(22)18(17(24)20-14)8-13(16(23)21-18)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-,18-/m0/s1
InChIKeyUHTULBDUHUQWNR-DEYYWGMASA-N
XLogP0.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 90015837
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CID 64873607
1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970610
3-(anilinomethyl)-5,5,6,6-tetramethylpiperidin-2-one
CID 162351750
N-benzyl-1-(3-methylpyrrolidin-2-yl)methanamine
CID 102775705
4-[[(2,6-dioxopiperidin-3-yl)methylamino]methyl]benzoic acid
CID 18762687
N-benzyl-1-(1-methyl-3,4-dihydro-2H-quinolin-4-yl)methanamine
CID 126827020
N-benzyl-1-(6-methylpiperidin-2-yl)methanamine
CID 54855608
[5-[(benzylamino)methyl]-1-methylpyrrolidin-2-yl]methanol
CID 130972771
N-benzyl-1-(2-ethylcyclohexyl)methanamine
CID 130974356
N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione?
The IUPAC name of (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione (CID 71763855) is (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione.
What is the SMILES notation for (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione?
The canonical SMILES for (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione is CC(C)[C@@H]1NC(=O)[C@]2(C[C@@H](CNCc3ccccc3)C(=O)N2)C1=O.
What is the InChIKey of (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione?
The InChIKey is UHTULBDUHUQWNR-DEYYWGMASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)14-15(22)18(17(24)20-14)8-13(16(23)21-18)10-19-9-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,20,24)(H,21,23)/t13-,14-,18-/m0/s1.
What are the key properties of (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione?
(3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione has a molecular weight of 329.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S)-3-[(benzylamino)methyl]-8-propan-2-yl-1,7-diazaspiro[4.4]nonane-2,6,9-trione is sourced from PubChem (CID 71763855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).