(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

C20H29N3O3 — CID 97127244

IUPAC(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCCc1ccc(C(=O)N2CC[C@@]3(CCCN(C4CCOCC4)C3=O)C2)[nH]1
InChIInChI=1S/C20H29N3O3/c1-2-15-4-5-17(21-15)18(24)22-11-9-20(14-22)8-3-10-23(19(20)25)16-6-12-26-13-7-16/h4-5,16,21H,2-3,6-14H2,1H3/t20-/m0/s1
InChIKeyUEGRDSRNWROHDY-FQEVSTJZSA-N
MW359.47 g/mol
LogP2.21
Rot. Bonds3

About (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97127244) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97127244
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCCc1ccc(C(=O)N2CC[C@@]3(CCCN(C4CCOCC4)C3=O)C2)[nH]1
InChIInChI=1S/C20H29N3O3/c1-2-15-4-5-17(21-15)18(24)22-11-9-20(14-22)8-3-10-23(19(20)25)16-6-12-26-13-7-16/h4-5,16,21H,2-3,6-14H2,1H3/t20-/m0/s1
InChIKeyUEGRDSRNWROHDY-FQEVSTJZSA-N
XLogP2.21
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72841848
(5S)-2-(2-methylfuran-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97142794
(5S)-2-(5-methyl-2H-triazole-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127372
5-[(5R)-7-(oxan-4-yl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-oxazol-3-one
CID 97110294
(5S)-2-(6-methoxypyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97195142
2-(5-methyl-1,2-oxazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72913600
(5R)-7-(oxan-4-yl)-2-(2-phenylacetyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97109908
2-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72870949
2-[2-(1H-imidazol-5-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844359
(5S)-2-[2-(2-methoxyethoxy)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97147920
(5S)-7-cyclohexyl-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97120893
(5S)-2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97139032

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (CID 97127244) is (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is CCc1ccc(C(=O)N2CC[C@@]3(CCCN(C4CCOCC4)C3=O)C2)[nH]1.
What is the InChIKey of (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is UEGRDSRNWROHDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-15-4-5-17(21-15)18(24)22-11-9-20(14-22)8-3-10-23(19(20)25)16-6-12-26-13-7-16/h4-5,16,21H,2-3,6-14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 359.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(5-ethyl-1H-pyrrole-2-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97127244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).