3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide

C21H28Cl2N2O2 — CID 18602757

IUPAC3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CC[C@]2(CCOC2)C[C@@H]1N1CCCC1
InChIInChI=1S/C21H28Cl2N2O2/c1-24(20(26)15-4-5-16(22)17(23)12-15)18-6-7-21(8-11-27-14-21)13-19(18)25-9-2-3-10-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-,21-/m0/s1
InChIKeySFEXMOYVPHWSGU-ZJOUEHCJSA-N
MW411.37 g/mol
LogP4.49
Rot. Bonds3

About 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide

3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide (PubChem CID 18602757) has the molecular formula C21H28Cl2N2O2 and a molecular weight of 411.37 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide
PubChem CID18602757
Molecular FormulaC21H28Cl2N2O2
Molecular Weight411.37 g/mol
Exact Mass410.15
IUPAC Name3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CC[C@]2(CCOC2)C[C@@H]1N1CCCC1
InChIInChI=1S/C21H28Cl2N2O2/c1-24(20(26)15-4-5-16(22)17(23)12-15)18-6-7-21(8-11-27-14-21)13-19(18)25-9-2-3-10-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-,21-/m0/s1
InChIKeySFEXMOYVPHWSGU-ZJOUEHCJSA-N
XLogP4.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide (CID 18602757) is 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CC[C@]2(CCOC2)C[C@@H]1N1CCCC1.
What is the InChIKey of 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide?
The InChIKey is SFEXMOYVPHWSGU-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H28Cl2N2O2/c1-24(20(26)15-4-5-16(22)17(23)12-15)18-6-7-21(8-11-27-14-21)13-19(18)25-9-2-3-10-25/h4-5,12,18-19H,2-3,6-11,13-14H2,1H3/t18-,19-,21-/m0/s1.
What are the key properties of 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide?
3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide has a molecular weight of 411.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-2-oxaspiro[4.5]decan-8-yl]benzamide is sourced from PubChem (CID 18602757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).