(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C19H31N3O — CID 124612764

IUPAC(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cc(C)n(C3CCCCC3)c2C)C1
InChIInChI=1S/C19H31N3O/c1-14-11-18(15(2)22(14)17-7-5-4-6-8-17)19(23)21-10-9-16(13-21)12-20-3/h11,16-17,20H,4-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyDOUHEUXYFFXDCH-INIZCTEOSA-N
MW317.48 g/mol
LogP3.29
Rot. Bonds4

About (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124612764) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124612764
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2cc(C)n(C3CCCCC3)c2C)C1
InChIInChI=1S/C19H31N3O/c1-14-11-18(15(2)22(14)17-7-5-4-6-8-17)19(23)21-10-9-16(13-21)12-20-3/h11,16-17,20H,4-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyDOUHEUXYFFXDCH-INIZCTEOSA-N
XLogP3.29
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612763
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone
CID 124611414
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119539527
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119622789
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541051
[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541142
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575295
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395956
[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397492

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124612764) is (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2cc(C)n(C3CCCCC3)c2C)C1.
What is the InChIKey of (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DOUHEUXYFFXDCH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14-11-18(15(2)22(14)17-7-5-4-6-8-17)19(23)21-10-9-16(13-21)12-20-3/h11,16-17,20H,4-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 317.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124612764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).