(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H26N6O3 — CID 97277152

IUPAC(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCn1nc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)ccc1=O
InChIInChI=1S/C20H26N6O3/c1-24-17(27)4-3-16(23-24)19(29)26-9-2-7-20(13-26)8-5-18(28)25(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyDIBSKXSUNXXSRN-FQEVSTJZSA-N
MW398.47 g/mol
LogP0.59
Rot. Bonds4

About (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97277152) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97277152
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCn1nc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)ccc1=O
InChIInChI=1S/C20H26N6O3/c1-24-17(27)4-3-16(23-24)19(29)26-9-2-7-20(13-26)8-5-18(28)25(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)/t20-/m0/s1
InChIKeyDIBSKXSUNXXSRN-FQEVSTJZSA-N
XLogP0.59
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide
CID 70715593
8-[2-(1H-Imidazol-4-YL)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 70725268
8-(N,N-dimethylglycyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755439
2-[2-(1H-Imidazol-4-YL)ethyl]-8-(3-methoxypropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72883695
(4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 70731462
2-[2-(1H-imidazol-4-yl)ethyl]-8-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744623
2-[2-(1H-Imidazol-4-YL)ethyl]-9-(1-isopropylpiperidin-4-YL)-2,9-diazaspiro[5.5]undecan-3-one
CID 70776430
(6R)-8-butanoyl-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96578829
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrrolidine-1-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96580518
(6S)-8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97113570
(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
CID 97121376

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97277152) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is Cn1nc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)ccc1=O.
What is the InChIKey of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DIBSKXSUNXXSRN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-24-17(27)4-3-16(23-24)19(29)26-9-2-7-20(13-26)8-5-18(28)25(12-20)10-6-15-11-21-14-22-15/h3-4,11,14H,2,5-10,12-13H2,1H3,(H,21,22)/t20-/m0/s1.
What are the key properties of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 398.47 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(1-methyl-6-oxopyridazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97277152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).