(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C16H22N4O2 — CID 97017610

IUPAC(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN([C@@H](C)c3ccncc3)C2)C1=O
InChIInChI=1S/C16H22N4O2/c1-11(2)20-14(21)16(18-15(20)22)6-9-19(10-16)12(3)13-4-7-17-8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,18,22)/t12-,16-/m0/s1
InChIKeyLIPRNFWYMRHJPE-LRDDRELGSA-N
MW302.38 g/mol
LogP1.55
Rot. Bonds3

About (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97017610) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97017610
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@]2(CCN([C@@H](C)c3ccncc3)C2)C1=O
InChIInChI=1S/C16H22N4O2/c1-11(2)20-14(21)16(18-15(20)22)6-9-19(10-16)12(3)13-4-7-17-8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,18,22)/t12-,16-/m0/s1
InChIKeyLIPRNFWYMRHJPE-LRDDRELGSA-N
XLogP1.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-[(5S)-2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl]ethyl]benzonitrile
CID 98785097
(5S)-7-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 98787356
(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97084105
(5S)-3-propan-2-yl-7-(pyridin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017720
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017686
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
4-[(1S)-1-piperidin-1-ylethyl]pyridine
CID 11286966
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577
(5S)-3-propan-2-yl-7-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97019004
1-[(1S)-1-pyridin-4-ylethyl]piperazine;dihydrochloride
CID 171274136
(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017710
(5S)-7-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97008299

Frequently Asked Questions

What is the IUPAC name of (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97017610) is (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)N[C@]2(CCN([C@@H](C)c3ccncc3)C2)C1=O.
What is the InChIKey of (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is LIPRNFWYMRHJPE-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(2)20-14(21)16(18-15(20)22)6-9-19(10-16)12(3)13-4-7-17-8-5-13/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,18,22)/t12-,16-/m0/s1.
What are the key properties of (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 302.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97017610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).