[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone

C21H27N5O2 — CID 95192500

IUPAC[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
SMILESC[C@H]1CN(c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)CCN1
InChIInChI=1S/C21H27N5O2/c1-16-15-26(12-9-23-16)20-5-4-17(13-24-20)21(27)25-10-6-18(7-11-25)28-19-3-2-8-22-14-19/h2-5,8,13-14,16,18,23H,6-7,9-12,15H2,1H3/t16-/m0/s1
InChIKeyASURCZUBURRORM-INIZCTEOSA-N
MW381.48 g/mol
LogP1.96
Rot. Bonds4

About [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone

[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone (PubChem CID 95192500) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
PubChem CID95192500
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone
SMILESC[C@H]1CN(c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)CCN1
InChIInChI=1S/C21H27N5O2/c1-16-15-26(12-9-23-16)20-5-4-17(13-24-20)21(27)25-10-6-18(7-11-25)28-19-3-2-8-22-14-19/h2-5,8,13-14,16,18,23H,6-7,9-12,15H2,1H3/t16-/m0/s1
InChIKeyASURCZUBURRORM-INIZCTEOSA-N
XLogP1.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone with MolForge

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Related Compounds

Ervogastat
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4Pxo8WQ1GP
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5-Chloro-2-ethyl-9-methyl-13-[(pyridin-3-yloxy)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470693
2-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propylamino)-N,N-dimethylnicotinamide
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CID 9915752
2-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10499343
2-[3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10526964
N,N-dimethyl-2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10552132
5-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10574245
2-[3-[4-[2-(2,2-dimethylpropoxy)phenyl]piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10647341
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 10787790
[3-(cyclopropylmethoxy)-6-methyl-2-pyridinyl]-[(1R,4S,6R)-4-[[(5-methyl-2-pyridinyl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218918

Frequently Asked Questions

What is the IUPAC name of [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The IUPAC name of [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone (CID 95192500) is [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The canonical SMILES for [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone is C[C@H]1CN(c2ccc(C(=O)N3CCC(Oc4cccnc4)CC3)cn2)CCN1.
What is the InChIKey of [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
The InChIKey is ASURCZUBURRORM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-16-15-26(12-9-23-16)20-5-4-17(13-24-20)21(27)25-10-6-18(7-11-25)28-19-3-2-8-22-14-19/h2-5,8,13-14,16,18,23H,6-7,9-12,15H2,1H3/t16-/m0/s1.
What are the key properties of [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone?
[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 95192500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).