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

C18H29N3O — CID 124611414

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](CN)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C18H29N3O/c1-13-10-17(18(22)20-9-8-15(11-19)12-20)14(2)21(13)16-6-4-3-5-7-16/h10,15-16H,3-9,11-12,19H2,1-2H3/t15-/m0/s1
InChIKeyURHPINRXVPQNLS-HNNXBMFYSA-N
MW303.45 g/mol
LogP3.03
Rot. Bonds3

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

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone (PubChem CID 124611414) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone
PubChem CID124611414
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](CN)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C18H29N3O/c1-13-10-17(18(22)20-9-8-15(11-19)12-20)14(2)21(13)16-6-4-3-5-7-16/h10,15-16H,3-9,11-12,19H2,1-2H3/t15-/m0/s1
InChIKeyURHPINRXVPQNLS-HNNXBMFYSA-N
XLogP3.03
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.03
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
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612764
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561064
[4-(1-aminoethyl)piperidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119518049
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone
CID 119401244
(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119622789
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 120816019
[4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-cyclopentylmethanone
CID 55564192
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methanone
CID 119485066
2-[(2R)-4-(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)morpholin-2-yl]acetic acid
CID 124696632
[3-(aminomethyl)pyrrolidin-1-yl]-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanone
CID 119486018
[(3S)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(oxolan-3-yl)pyrrol-3-yl]methanone
CID 154783710

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone (CID 124611414) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](CN)C2)c(C)n1C1CCCCC1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone?
The InChIKey is URHPINRXVPQNLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13-10-17(18(22)20-9-8-15(11-19)12-20)14(2)21(13)16-6-4-3-5-7-16/h10,15-16H,3-9,11-12,19H2,1-2H3/t15-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone has a molecular weight of 303.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 124611414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).