(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one

C18H24N4O3 — CID 164963488

IUPAC(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(n4cnc(C5CC5)n4)C3)C2)CO1
InChIInChI=1S/C18H24N4O3/c23-15(4-1-12-5-16(24)25-8-12)21-9-18(10-21)6-14(7-18)22-11-19-17(20-22)13-2-3-13/h11-14H,1-10H2/t12-/m0/s1
InChIKeyCDRBPKHAOLUICX-LBPRGKRZSA-N
MW344.42 g/mol
LogP1.66
Rot. Bonds5

About (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one

(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one (PubChem CID 164963488) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one
PubChem CID164963488
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC3(CC(n4cnc(C5CC5)n4)C3)C2)CO1
InChIInChI=1S/C18H24N4O3/c23-15(4-1-12-5-16(24)25-8-12)21-9-18(10-21)6-14(7-18)22-11-19-17(20-22)13-2-3-13/h11-14H,1-10H2/t12-/m0/s1
InChIKeyCDRBPKHAOLUICX-LBPRGKRZSA-N
XLogP1.66
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]cyclobutyl]methanone
CID 170565957
(4R)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]-1,3-oxazolidin-2-one
CID 162745523
[6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-[3-(hydroxymethyl)cyclobutyl]methanone
CID 170565661

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one (CID 164963488) is (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC3(CC(n4cnc(C5CC5)n4)C3)C2)CO1.
What is the InChIKey of (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one?
The InChIKey is CDRBPKHAOLUICX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-15(4-1-12-5-16(24)25-8-12)21-9-18(10-21)6-14(7-18)22-11-19-17(20-22)13-2-3-13/h11-14H,1-10H2/t12-/m0/s1.
What are the key properties of (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one?
(4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one has a molecular weight of 344.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]-3-oxopropyl]oxolan-2-one is sourced from PubChem (CID 164963488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).