(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C19H26ClN3O2 — CID 97110657

IUPAC(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(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/t19-/m0/s1
InChIKeyHJKXGRIZJVLANJ-IBGZPJMESA-N
MW363.89 g/mol
LogP2.93
Rot. Bonds3

About (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97110657) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97110657
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(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/t19-/m0/s1
InChIKeyHJKXGRIZJVLANJ-IBGZPJMESA-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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Related Compounds

5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 72870546
5-[(5S)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 97152613
(5R)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127055
(5R)-7-(cyclobutylmethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97122026
7-(cyclobutylmethyl)-2-(5-fluoro-1-methylindole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72889842
(5S)-2-(5-chlorofuran-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97133928
(5S)-7-(cyclobutylmethyl)-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97195518
(5S)-2-(5-chloro-2-methoxybenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97140685
(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42113655
(5S)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126431792
(5S)-7-(cyclobutylmethyl)-2-(3-hydroxypropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97127422
(5R)-2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148069

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 97110657) is (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is Cn1cc(Cl)cc1C(=O)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1.
What is the InChIKey of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is HJKXGRIZJVLANJ-IBGZPJMESA-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/t19-/m0/s1.
What are the key properties of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-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 (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).