1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one

C18H23ClN4O2 — CID 172889217

IUPAC1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](C)CC[C@H]1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H23ClN4O2/c1-3-16(24)23-13(2)6-7-15(23)18(25)22-11-9-21(10-12-22)17-14(19)5-4-8-20-17/h3-5,8,13,15H,1,6-7,9-12H2,2H3/t13-,15-/m0/s1
InChIKeyCBURMPZCMXWXQK-ZFWWWQNUSA-N
MW362.86 g/mol
LogP1.95
Rot. Bonds3

About 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172889217) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172889217
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](C)CC[C@H]1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H23ClN4O2/c1-3-16(24)23-13(2)6-7-15(23)18(25)22-11-9-21(10-12-22)17-14(19)5-4-8-20-17/h3-5,8,13,15H,1,6-7,9-12H2,2H3/t13-,15-/m0/s1
InChIKeyCBURMPZCMXWXQK-ZFWWWQNUSA-N
XLogP1.95
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880
(4R)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-methylpiperidin-2-one
CID 94525523
[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357788
4-(3-chloro-2-pyridinyl)-1,2-dimethylpiperazine
CID 71195511
(4S)-4-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-1-cyclopropylpyrrolidin-2-one
CID 94178191
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(1,4-dioxan-2-yl)methanone
CID 56798652
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 94283741
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165434788
(1-benzylpiperidin-2-yl)-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 70781321
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172889217) is 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H](C)CC[C@H]1C(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CBURMPZCMXWXQK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-3-16(24)23-13(2)6-7-15(23)18(25)22-11-9-21(10-12-22)17-14(19)5-4-8-20-17/h3-5,8,13,15H,1,6-7,9-12H2,2H3/t13-,15-/m0/s1.
What are the key properties of 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 362.86 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-5-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).