3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C27H30N8O4 — CID 164617557

IUPAC3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6nc[nH]c56)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H30N8O4/c1-4-33(5-2)17-6-7-18-16(3)19(24(36)39-20(18)12-17)8-10-35-25(37)27(32-26(35)38)9-11-34(13-27)23-21-22(29-14-28-21)30-15-31-23/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3,(H,32,38)(H,28,29,30,31)
InChIKeyGJGVESGTTVTGQA-UHFFFAOYSA-N
MW530.59 g/mol
LogP2.36
Rot. Bonds7

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 164617557) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID164617557
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6nc[nH]c56)C4)C3=O)c(=O)oc2c1
InChIInChI=1S/C27H30N8O4/c1-4-33(5-2)17-6-7-18-16(3)19(24(36)39-20(18)12-17)8-10-35-25(37)27(32-26(35)38)9-11-34(13-27)23-21-22(29-14-28-21)30-15-31-23/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3,(H,32,38)(H,28,29,30,31)
InChIKeyGJGVESGTTVTGQA-UHFFFAOYSA-N
XLogP2.36
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
CID 89671036
3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 155169556
7-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
CID 118037587
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 164610848
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-pyrimidin-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 164612611
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-imidazo[1,2-a]pyrazin-8-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 164620144
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 164623949
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 164624718
Trh-amc
CID 95565998
N-(4-methyl-2-oxochromen-7-yl)-2-(7H-purin-6-ylamino)acetamide
CID 134135848
(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 155908683
3-[2-[7-(Diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 164804516

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 164617557) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6nc[nH]c56)C4)C3=O)c(=O)oc2c1.
What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is GJGVESGTTVTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-4-33(5-2)17-6-7-18-16(3)19(24(36)39-20(18)12-17)8-10-35-25(37)27(32-26(35)38)9-11-34(13-27)23-21-22(29-14-28-21)30-15-31-23/h6-7,12,14-15H,4-5,8-11,13H2,1-3H3,(H,32,38)(H,28,29,30,31).
What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 530.59 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(7H-purin-6-yl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 164617557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).