(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

C18H30N4OS — CID 56917594

IUPAC(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
SMILESCCCSc1ncc(CN2C[C@H](O)[C@@H](N3CCCCCC3)C2)cn1
InChIInChI=1S/C18H30N4OS/c1-2-9-24-18-19-10-15(11-20-18)12-21-13-16(17(23)14-21)22-7-5-3-4-6-8-22/h10-11,16-17,23H,2-9,12-14H2,1H3/t16-,17-/m0/s1
InChIKeyNCMOUTZVRZSHNZ-IRXDYDNUSA-N
MW350.53 g/mol
LogP2.40
Rot. Bonds6

About (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol

(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 56917594) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
PubChem CID56917594
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
SMILESCCCSc1ncc(CN2C[C@H](O)[C@@H](N3CCCCCC3)C2)cn1
InChIInChI=1S/C18H30N4OS/c1-2-9-24-18-19-10-15(11-20-18)12-21-13-16(17(23)14-21)22-7-5-3-4-6-8-22/h10-11,16-17,23H,2-9,12-14H2,1H3/t16-,17-/m0/s1
InChIKeyNCMOUTZVRZSHNZ-IRXDYDNUSA-N
XLogP2.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313
(3R,4R)-1-[(2-butylsulfanylpyrimidin-5-yl)methyl]-4-methylpiperidine-3,4-diol
CID 133124769
(3S,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol
CID 77087582
(3R,4R)-4-(azepan-1-yl)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperidin-3-ol
CID 28956428
3-[(2-propylsulfanylpyrimidin-5-yl)methyl]-3,9-diazaspiro[5.5]undecane
CID 56883718
3-[4-[[(3S,4S)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl]pyrazol-1-yl]propanoic acid
CID 74248676
(3R,4R)-4-(azepan-1-yl)-1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-ol
CID 46988813
7-[(2-propylsulfanylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decane;dihydrochloride
CID 154891825
(3R,4R)-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
CID 29023638
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol (CID 56917594) is (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol is CCCSc1ncc(CN2C[C@H](O)[C@@H](N3CCCCCC3)C2)cn1.
What is the InChIKey of (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
The InChIKey is NCMOUTZVRZSHNZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-2-9-24-18-19-10-15(11-20-18)12-21-13-16(17(23)14-21)22-7-5-3-4-6-8-22/h10-11,16-17,23H,2-9,12-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol?
(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 350.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 56917594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).