(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone

C22H29N4O+ — CID 7454896

IUPAC(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone
SMILESC[NH+]1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)CC1
InChIInChI=1S/C22H28N4O/c1-20(2)21(3)9-10-22(20,19(27)26-13-11-25(4)12-14-26)18-17(21)23-15-7-5-6-8-16(15)24-18/h5-8H,9-14H2,1-4H3/p+1/t21-,22+/m0/s1
InChIKeyKZHZSMWJRCBHFP-FCHUYYIVSA-O
MW365.50 g/mol
LogP1.32
Rot. Bonds1

About (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone

(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone (PubChem CID 7454896) has the molecular formula C22H29N4O+ and a molecular weight of 365.50 g/mol. Its IUPAC name is (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone
PubChem CID7454896
Molecular FormulaC22H29N4O+
Molecular Weight365.50 g/mol
Exact Mass365.23
IUPAC Name(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone
SMILESC[NH+]1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)CC1
InChIInChI=1S/C22H28N4O/c1-20(2)21(3)9-10-22(20,19(27)26-13-11-25(4)12-14-26)18-17(21)23-15-7-5-6-8-16(15)24-18/h5-8H,9-14H2,1-4H3/p+1/t21-,22+/m0/s1
InChIKeyKZHZSMWJRCBHFP-FCHUYYIVSA-O
XLogP1.32
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone?
The IUPAC name of (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone (CID 7454896) is (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone?
The canonical SMILES for (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone is C[NH+]1CCN(C(=O)[C@@]23CC[C@@](C)(c4nc5ccccc5nc42)C3(C)C)CC1.
What is the InChIKey of (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone?
The InChIKey is KZHZSMWJRCBHFP-FCHUYYIVSA-O. The full InChI is InChI=1S/C22H28N4O/c1-20(2)21(3)9-10-22(20,19(27)26-13-11-25(4)12-14-26)18-17(21)23-15-7-5-6-8-16(15)24-18/h5-8H,9-14H2,1-4H3/p+1/t21-,22+/m0/s1.
What are the key properties of (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone?
(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone has a molecular weight of 365.50 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone is sourced from PubChem (CID 7454896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).