[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C30H37N3O3S — CID 42472055

IUPAC[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(OC)c4ccccc34)C2)cc1
InChIInChI=1S/C30H37N3O3S/c1-31-15-6-16-32(18-17-31)30(34)28-19-25(37-24-12-10-23(35-2)11-13-24)21-33(28)20-22-9-14-29(36-3)27-8-5-4-7-26(22)27/h4-5,7-14,25,28H,6,15-21H2,1-3H3/t25-,28+/m1/s1
InChIKeyUNUADIZIMBFRHL-NAKRPHOHSA-N
MW519.71 g/mol
LogP4.76
Rot. Bonds7

About [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 42472055) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID42472055
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(OC)c4ccccc34)C2)cc1
InChIInChI=1S/C30H37N3O3S/c1-31-15-6-16-32(18-17-31)30(34)28-19-25(37-24-12-10-23(35-2)11-13-24)21-33(28)20-22-9-14-29(36-3)27-8-5-4-7-26(22)27/h4-5,7-14,25,28H,6,15-21H2,1-3H3/t25-,28+/m1/s1
InChIKeyUNUADIZIMBFRHL-NAKRPHOHSA-N
XLogP4.76
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42168637
(4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone
CID 42482418
[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42356794
(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(4-methoxynaphthalen-1-yl)methyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42165146
[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42431643
(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42418277
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
(2S,4R)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 45189119
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128980018
(2S,4R)-1-[(2,4-difluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-methoxyphenyl)sulfanylpyrrolidine-2-carboxamide
CID 26343437

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 42472055) is [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)N(Cc3ccc(OC)c4ccccc34)C2)cc1.
What is the InChIKey of [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is UNUADIZIMBFRHL-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-31-15-6-16-32(18-17-31)30(34)28-19-25(37-24-12-10-23(35-2)11-13-24)21-33(28)20-22-9-14-29(36-3)27-8-5-4-7-26(22)27/h4-5,7-14,25,28H,6,15-21H2,1-3H3/t25-,28+/m1/s1.
What are the key properties of [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 519.71 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 42472055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).