propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

C18H29ClN4O2 — CID 95191349

IUPACpropyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCCCOC(=O)N1CCC[C@@]2(CCN(Cc3c(C)nn(C)c3Cl)C2)C1
InChIInChI=1S/C18H29ClN4O2/c1-4-10-25-17(24)23-8-5-6-18(13-23)7-9-22(12-18)11-15-14(2)20-21(3)16(15)19/h4-13H2,1-3H3/t18-/m0/s1
InChIKeyHWNWHNCVAHUPGX-SFHVURJKSA-N
MW368.91 g/mol
LogP3.22
Rot. Bonds4

About propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (PubChem CID 95191349) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Namepropyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
PubChem CID95191349
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Namepropyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
SMILESCCCOC(=O)N1CCC[C@@]2(CCN(Cc3c(C)nn(C)c3Cl)C2)C1
InChIInChI=1S/C18H29ClN4O2/c1-4-10-25-17(24)23-8-5-6-18(13-23)7-9-22(12-18)11-15-14(2)20-21(3)16(15)19/h4-13H2,1-3H3/t18-/m0/s1
InChIKeyHWNWHNCVAHUPGX-SFHVURJKSA-N
XLogP3.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The IUPAC name of propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate (CID 95191349) is propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is CCCOC(=O)N1CCC[C@@]2(CCN(Cc3c(C)nn(C)c3Cl)C2)C1.
What is the InChIKey of propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
The InChIKey is HWNWHNCVAHUPGX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-4-10-25-17(24)23-8-5-6-18(13-23)7-9-22(12-18)11-15-14(2)20-21(3)16(15)19/h4-13H2,1-3H3/t18-/m0/s1.
What are the key properties of propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate?
propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (5S)-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 95191349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).