2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C18H26ClN5O2 — CID 72877738

IUPAC2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C18H26ClN5O2/c19-17-20-14(21-22-17)5-6-15(25)24-10-8-18(12-24)7-2-9-23(16(18)26)11-13-3-1-4-13/h13H,1-12H2,(H,20,21,22)
InChIKeyGJVVDVDNIDBNFH-UHFFFAOYSA-N
MW379.89 g/mol
LogP2.03
Rot. Bonds5

About 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72877738) has the molecular formula C18H26ClN5O2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72877738
Molecular FormulaC18H26ClN5O2
Molecular Weight379.89 g/mol
Exact Mass379.18
IUPAC Name2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C18H26ClN5O2/c19-17-20-14(21-22-17)5-6-15(25)24-10-8-18(12-24)7-2-9-23(16(18)26)11-13-3-1-4-13/h13H,1-12H2,(H,20,21,22)
InChIKeyGJVVDVDNIDBNFH-UHFFFAOYSA-N
XLogP2.03
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 72877738) is 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(CCc1nc(Cl)n[nH]1)N1CCC2(CCCN(CC3CCC3)C2=O)C1.
What is the InChIKey of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is GJVVDVDNIDBNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O2/c19-17-20-14(21-22-17)5-6-15(25)24-10-8-18(12-24)7-2-9-23(16(18)26)11-13-3-1-4-13/h13H,1-12H2,(H,20,21,22).
What are the key properties of 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 379.89 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72877738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).