[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone

C18H34N4O — CID 124694222

IUPAC[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)[C@@]2(C)CCNC2)CC1
InChIInChI=1S/C18H34N4O/c1-15-4-5-16(2)22(15)13-10-20-8-11-21(12-9-20)17(23)18(3)6-7-19-14-18/h15-16,19H,4-14H2,1-3H3/t15-,16+,18-/m0/s1
InChIKeyLWRBCUNUKIURBO-JZXOWHBKSA-N
MW322.50 g/mol
LogP1.00
Rot. Bonds4

About [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone

[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone (PubChem CID 124694222) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone
PubChem CID124694222
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone
SMILESC[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)[C@@]2(C)CCNC2)CC1
InChIInChI=1S/C18H34N4O/c1-15-4-5-16(2)22(15)13-10-20-8-11-21(12-9-20)17(23)18(3)6-7-19-14-18/h15-16,19H,4-14H2,1-3H3/t15-,16+,18-/m0/s1
InChIKeyLWRBCUNUKIURBO-JZXOWHBKSA-N
XLogP1.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776
[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-piperidin-4-ylmethanone
CID 124694194
azetidin-1-yl-(3-methylpyrrolidin-3-yl)methanone
CID 130547014
2-[4-(3-methylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 63142520
1-(3-methylpyrrolidine-3-carbonyl)piperidine-4-carboxylic acid
CID 63141724
(3-methylpiperidin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 63132368
(4-cyclopentylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone;dihydrochloride
CID 119843049
azepan-1-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119669541
(3,4-dimethylpyrrolidin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 79180510
1-[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone;dihydrochloride
CID 119869077
(4-cyclopropylpiperazin-1-yl)-(3-methylpiperidin-3-yl)methanone
CID 63131559
[4-(2-hydroxyethoxy)piperidin-1-yl]-(3-methylpyrrolidin-3-yl)methanone
CID 82696089

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone (CID 124694222) is [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone is C[C@@H]1CC[C@H](C)N1CCN1CCN(C(=O)[C@@]2(C)CCNC2)CC1.
What is the InChIKey of [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone?
The InChIKey is LWRBCUNUKIURBO-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H34N4O/c1-15-4-5-16(2)22(15)13-10-20-8-11-21(12-9-20)17(23)18(3)6-7-19-14-18/h15-16,19H,4-14H2,1-3H3/t15-,16+,18-/m0/s1.
What are the key properties of [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone?
[4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone has a molecular weight of 322.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazin-1-yl]-[(3S)-3-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 124694222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).