[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

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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).