(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C20H32N4 — CID 91839382

IUPAC(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1[C@H]2CC[C@@H]1CN(CCN1CCN(c3ccccc3)CC1)CC2
InChIInChI=1S/C20H32N4/c1-21-18-7-8-20(21)17-23(10-9-18)12-11-22-13-15-24(16-14-22)19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3/t18-,20+/m0/s1
InChIKeyLUSVJPBDGNYENW-AZUAARDMSA-N
MW328.50 g/mol
LogP1.98
Rot. Bonds4

About (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 91839382) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID91839382
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1[C@H]2CC[C@@H]1CN(CCN1CCN(c3ccccc3)CC1)CC2
InChIInChI=1S/C20H32N4/c1-21-18-7-8-20(21)17-23(10-9-18)12-11-22-13-15-24(16-14-22)19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3/t18-,20+/m0/s1
InChIKeyLUSVJPBDGNYENW-AZUAARDMSA-N
XLogP1.98
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 91839382) is (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is CN1[C@H]2CC[C@@H]1CN(CCN1CCN(c3ccccc3)CC1)CC2.
What is the InChIKey of (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LUSVJPBDGNYENW-AZUAARDMSA-N. The full InChI is InChI=1S/C20H32N4/c1-21-18-7-8-20(21)17-23(10-9-18)12-11-22-13-15-24(16-14-22)19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3/t18-,20+/m0/s1.
What are the key properties of (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
(1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 328.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-9-methyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 91839382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).