(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C20H27N3O3 — CID 131687799

IUPAC(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)CC2(O)CCC2)C[C@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H27N3O3/c1-15-12-23(17(24)10-19(26)5-3-6-19)14-20(15)7-9-22(18(20)25)13-16-4-2-8-21-11-16/h2,4,8,11,15,26H,3,5-7,9-10,12-14H2,1H3/t15-,20-/m1/s1
InChIKeyCQPGNLUHIWUNCX-FOIQADDNSA-N
MW357.45 g/mol
LogP1.58
Rot. Bonds4

About (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131687799) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131687799
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESC[C@@H]1CN(C(=O)CC2(O)CCC2)C[C@]12CCN(Cc1cccnc1)C2=O
InChIInChI=1S/C20H27N3O3/c1-15-12-23(17(24)10-19(26)5-3-6-19)14-20(15)7-9-22(18(20)25)13-16-4-2-8-21-11-16/h2,4,8,11,15,26H,3,5-7,9-10,12-14H2,1H3/t15-,20-/m1/s1
InChIKeyCQPGNLUHIWUNCX-FOIQADDNSA-N
XLogP1.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
(5R,9R)-9-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471750
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155852093
(5S)-9-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371896
(5S,9S)-2-ethyl-9-methyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155831092
(5S,9S)-9-methyl-1-oxo-N-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125242336
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(3-pyrimidin-5-ylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687935
(3aS,7aR)-2-acetyl-3a-fluoro-5-(pyridin-3-ylmethyl)-3,6,7,7a-tetrahydro-1H-pyrrolo[3,4-c]pyridin-4-one;hydrochloride
CID 155862206
9-[2-(1-hydroxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155870133
8-[2-(1-hydroxycyclobutyl)acetyl]-2-pyridin-3-yl-2,8-diazaspiro[4.5]decan-1-one
CID 131690170
7-(3,3-dimethylbutanoyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472911

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 131687799) is (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is C[C@@H]1CN(C(=O)CC2(O)CCC2)C[C@]12CCN(Cc1cccnc1)C2=O.
What is the InChIKey of (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is CQPGNLUHIWUNCX-FOIQADDNSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-12-23(17(24)10-19(26)5-3-6-19)14-20(15)7-9-22(18(20)25)13-16-4-2-8-21-11-16/h2,4,8,11,15,26H,3,5-7,9-10,12-14H2,1H3/t15-,20-/m1/s1.
What are the key properties of (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 357.45 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-[2-(1-hydroxycyclobutyl)acetyl]-9-methyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131687799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).