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

C20H28ClN3O2 — CID 97154378

IUPAC(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(CCCN(C3CCCCC3)C2=O)C1
InChIInChI=1S/C20H28ClN3O2/c1-22-13-15(21)12-17(22)18(25)23-11-9-20(14-23)8-5-10-24(19(20)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3/t20-/m0/s1
InChIKeyPYPWLUGJTMWOHD-FQEVSTJZSA-N
MW377.92 g/mol
LogP3.47
Rot. Bonds2

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

(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97154378) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97154378
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1cc(Cl)cc1C(=O)N1CC[C@@]2(CCCN(C3CCCCC3)C2=O)C1
InChIInChI=1S/C20H28ClN3O2/c1-22-13-15(21)12-17(22)18(25)23-11-9-20(14-23)8-5-10-24(19(20)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3/t20-/m0/s1
InChIKeyPYPWLUGJTMWOHD-FQEVSTJZSA-N
XLogP3.47
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one (CID 97154378) is (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one is Cn1cc(Cl)cc1C(=O)N1CC[C@@]2(CCCN(C3CCCCC3)C2=O)C1.
What is the InChIKey of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is PYPWLUGJTMWOHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-22-13-15(21)12-17(22)18(25)23-11-9-20(14-23)8-5-10-24(19(20)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 377.92 g/mol, XLogP of 3.47, 2 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-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97154378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).