[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

C22H29N3O2 — CID 3233235

IUPAC[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIInChI=1S/C22H29N3O2/c1-23-12-5-8-19(23)21(26)25-13-6-10-22(17-25)11-14-24(16-22)15-18-7-3-4-9-20(18)27-2/h3-5,7-9,12H,6,10-11,13-17H2,1-2H3/t22-/m0/s1
InChIKeyODZHFURLCXLMOG-QFIPXVFZSA-N
MW367.49 g/mol
LogP3.16
Rot. Bonds4

About [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone

[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 3233235) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID3233235
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCOc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1
InChIInChI=1S/C22H29N3O2/c1-23-12-5-8-19(23)21(26)25-13-6-10-22(17-25)11-14-24(16-22)15-18-7-3-4-9-20(18)27-2/h3-5,7-9,12H,6,10-11,13-17H2,1-2H3/t22-/m0/s1
InChIKeyODZHFURLCXLMOG-QFIPXVFZSA-N
XLogP3.16
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 3233235) is [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3cccn3C)C2)C1.
What is the InChIKey of [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is ODZHFURLCXLMOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23-12-5-8-19(23)21(26)25-13-6-10-22(17-25)11-14-24(16-22)15-18-7-3-4-9-20(18)27-2/h3-5,7-9,12H,6,10-11,13-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone?
[(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 3233235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).