2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C19H26ClN3O2 — CID 72846848

IUPAC2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C19H26ClN3O2/c1-21-12-15(20)10-16(21)17(24)23-9-7-19(13-23)6-3-8-22(18(19)25)11-14-4-2-5-14/h10,12,14H,2-9,11,13H2,1H3
InChIKeyHJKXGRIZJVLANJ-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.93
Rot. Bonds3

About 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72846848) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72846848
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CCC2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C19H26ClN3O2/c1-21-12-15(20)10-16(21)17(24)23-9-7-19(13-23)6-3-8-22(18(19)25)11-14-4-2-5-14/h10,12,14H,2-9,11,13H2,1H3
InChIKeyHJKXGRIZJVLANJ-UHFFFAOYSA-N
XLogP2.93
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 72846848) is 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is Cn1cc(Cl)cc1C(=O)N1CCC2(CCCN(CC3CCC3)C2=O)C1.
What is the InChIKey of 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is HJKXGRIZJVLANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-21-12-15(20)10-16(21)17(24)23-9-7-19(13-23)6-3-8-22(18(19)25)11-14-4-2-5-14/h10,12,14H,2-9,11,13H2,1H3.
What are the key properties of 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 363.89 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72846848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).