(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone

C16H30N4O3S — CID 95226595

IUPAC(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone
SMILESCN1CCC2(CC1)CN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)CCN2C
InChIInChI=1S/C16H30N4O3S/c1-17-9-6-16(7-10-17)13-19(12-11-18(16)2)15(21)14-5-4-8-20(14)24(3,22)23/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyXAVRHOBGSJZNNI-AWEZNQCLSA-N
MW358.51 g/mol
LogP-0.35
Rot. Bonds2

About (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone

(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone (PubChem CID 95226595) has the molecular formula C16H30N4O3S and a molecular weight of 358.51 g/mol. Its IUPAC name is (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone
PubChem CID95226595
Molecular FormulaC16H30N4O3S
Molecular Weight358.51 g/mol
Exact Mass358.20
IUPAC Name(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone
SMILESCN1CCC2(CC1)CN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)CCN2C
InChIInChI=1S/C16H30N4O3S/c1-17-9-6-16(7-10-17)13-19(12-11-18(16)2)15(21)14-5-4-8-20(14)24(3,22)23/h14H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyXAVRHOBGSJZNNI-AWEZNQCLSA-N
XLogP-0.35
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 107406180
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
CID 139202492
2-[4-(1-methylsulfonylpyrrolidine-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521379
(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S,4S)-2-propan-2-yloxan-4-yl]methanone
CID 95214233
1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 56740413
(3S)-1-(1-methylsulfonylpiperidine-2-carbonyl)piperidine-3-carboxylic acid
CID 81119956
tert-butyl 4-(1-methylsulfonylpyrrolidine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110281045
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 91945389
[(2S)-1-methylsulfonylpyrrolidin-2-yl]-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118774467
[(3S)-3-hydroxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 79030040
[4-(4-chlorophenyl)piperazin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 110281486
[3-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpyrrolidin-2-yl)methanone
CID 62356591

Frequently Asked Questions

What is the IUPAC name of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone (CID 95226595) is (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone is CN1CCC2(CC1)CN(C(=O)[C@@H]1CCCN1S(C)(=O)=O)CCN2C.
What is the InChIKey of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone?
The InChIKey is XAVRHOBGSJZNNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N4O3S/c1-17-9-6-16(7-10-17)13-19(12-11-18(16)2)15(21)14-5-4-8-20(14)24(3,22)23/h14H,4-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone?
(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone has a molecular weight of 358.51 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[(2S)-1-methylsulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 95226595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).