(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane

C20H32N4O2S — CID 95815409

IUPAC(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCN(C2CCCC2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C20H32N4O2S/c25-27(26,23-11-5-6-12-23)24-14-13-22(20-8-1-2-9-20)16-18(17-24)15-19-7-3-4-10-21-19/h3-4,7,10,18,20H,1-2,5-6,8-9,11-17H2/t18-/m1/s1
InChIKeyBORXJTPJIGKXMR-GOSISDBHSA-N
MW392.57 g/mol
LogP2.14
Rot. Bonds5

About (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane

(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane (PubChem CID 95815409) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
PubChem CID95815409
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCC1)N1CCN(C2CCCC2)C[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C20H32N4O2S/c25-27(26,23-11-5-6-12-23)24-14-13-22(20-8-1-2-9-20)16-18(17-24)15-19-7-3-4-10-21-19/h3-4,7,10,18,20H,1-2,5-6,8-9,11-17H2/t18-/m1/s1
InChIKeyBORXJTPJIGKXMR-GOSISDBHSA-N
XLogP2.14
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane
CID 110253314
2-[(1-pyrrolidin-1-ylsulfonylpiperidin-3-yl)methyl]pyridine
CID 110096214
1-cyclopentyl-4-(4-fluorophenyl)sulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
CID 110253305
1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 134017693
5-[4-cyclopentyl-6-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1-methylpyridin-2-one
CID 110253350
2-methyl-6-[[(3R)-1-pyrrolidin-1-ylsulfonylpiperidin-3-yl]methyl]pyridine
CID 125004087
[4-methylsulfonyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110252413
2-(cyclohexylmethyl)pyridine
CID 14762660
1-pyridin-2-yl-4-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)piperazine
CID 126893363
1-cycloheptyl-4-(pyridin-2-ylmethyl)piperazine
CID 787097
1-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylazepane
CID 126893450
1-(pyridin-2-ylmethylsulfonyl)piperidin-3-amine
CID 71644242

Frequently Asked Questions

What is the IUPAC name of (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane (CID 95815409) is (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane is O=S(=O)(N1CCCC1)N1CCN(C2CCCC2)C[C@@H](Cc2ccccn2)C1.
What is the InChIKey of (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is BORXJTPJIGKXMR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H32N4O2S/c25-27(26,23-11-5-6-12-23)24-14-13-22(20-8-1-2-9-20)16-18(17-24)15-19-7-3-4-10-21-19/h3-4,7,10,18,20H,1-2,5-6,8-9,11-17H2/t18-/m1/s1.
What are the key properties of (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane?
(6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 392.57 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-cyclopentyl-6-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 95815409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).