(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C21H27N5O3 — CID 135754022

IUPAC(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H27N5O3/c1-3-25(12-17-22-16-10-5-4-9-15(16)18(27)23-17)13-26-19(28)21(24-20(26)29)11-7-6-8-14(21)2/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3,(H,24,29)(H,22,23,27)/t14-,21+/m0/s1
InChIKeyOMVQYGAWVYISLV-LHSJRXKWSA-N
MW397.48 g/mol
LogP2.20
Rot. Bonds5

About (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 135754022) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID135754022
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O
InChIInChI=1S/C21H27N5O3/c1-3-25(12-17-22-16-10-5-4-9-15(16)18(27)23-17)13-26-19(28)21(24-20(26)29)11-7-6-8-14(21)2/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3,(H,24,29)(H,22,23,27)/t14-,21+/m0/s1
InChIKeyOMVQYGAWVYISLV-LHSJRXKWSA-N
XLogP2.20
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135625053
(5R,6S)-3-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31281288
(3aS,7aS)-2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754026
(5S,6S)-3-[[ethyl(2-methylprop-2-enyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51969501
2-[[ethyl(piperidin-3-ylmethyl)amino]methyl]-3H-quinazolin-4-one;hydrochloride
CID 137154638
3-[[benzhydryl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18149953
2-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 135808114
6-methyl-3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3000188
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135893611
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135599212

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 135754022) is (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is CCN(Cc1nc2ccccc2c(=O)[nH]1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O.
What is the InChIKey of (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is OMVQYGAWVYISLV-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-3-25(12-17-22-16-10-5-4-9-15(16)18(27)23-17)13-26-19(28)21(24-20(26)29)11-7-6-8-14(21)2/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3,(H,24,29)(H,22,23,27)/t14-,21+/m0/s1.
What are the key properties of (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 397.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 135754022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).