[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C22H27N5O3 — CID 92623621

IUPAC[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCN(C)CC3)cn2)cn1
InChIInChI=1S/C22H27N5O3/c1-25-10-12-26(13-11-25)21(28)16-5-7-18(23-14-16)19-4-3-9-27(19)22(29)17-6-8-20(30-2)24-15-17/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t19-/m0/s1
InChIKeyBNTAAJFKNNSKNP-IBGZPJMESA-N
MW409.49 g/mol
LogP1.85
Rot. Bonds4

About [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 92623621) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID92623621
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCN(C)CC3)cn2)cn1
InChIInChI=1S/C22H27N5O3/c1-25-10-12-26(13-11-25)21(28)16-5-7-18(23-14-16)19-4-3-9-27(19)22(29)17-6-8-20(30-2)24-15-17/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t19-/m0/s1
InChIKeyBNTAAJFKNNSKNP-IBGZPJMESA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-[(2R)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-morpholin-4-ylmethanone
CID 92623624
(6-methoxy-3-pyridinyl)-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]methanone
CID 124968333
[6-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 110264458
N-[2-[(2R)-2-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 92623221
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 51111109
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
(6-methoxy-3-pyridinyl)-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 90652589
[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 96500930
(6-methoxy-3-pyridinyl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37333871
[(2R)-2,4-dimethylpiperazin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 97094124
(2R)-1-(6-methoxypyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 79034423

Frequently Asked Questions

What is the IUPAC name of [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 92623621) is [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCC[C@H]2c2ccc(C(=O)N3CCN(C)CC3)cn2)cn1.
What is the InChIKey of [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BNTAAJFKNNSKNP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O3/c1-25-10-12-26(13-11-25)21(28)16-5-7-18(23-14-16)19-4-3-9-27(19)22(29)17-6-8-20(30-2)24-15-17/h5-8,14-15,19H,3-4,9-13H2,1-2H3/t19-/m0/s1.
What are the key properties of [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 409.49 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 92623621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).